/5H2O/5H2O-solo/gas CONF9

Title:	/5H2O/5H2O-solo/gas CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495407
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10O5
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.459573	0.860917	2.020163
H	-0.123979	0.692171	2.901173
H	-0.839185	0.006233	1.701319
H	-1.020416	-2.251679	1.464190
O	-0.634889	-1.574721	-1.469885
H	0.048969	-0.884295	-1.652651
O	1.149904	0.340549	-1.915402
H	1.197156	0.927579	-1.120731
H	-1.342615	-1.407369	-2.093893
H	2.042005	0.018013	-2.050860
O	-1.383244	-1.454925	1.075068
H	-1.146812	-1.502635	0.115985
O	1.267559	1.848964	0.265327
H	0.955932	2.740798	0.103221
H	0.654085	1.477602	0.945917

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957746
O1	H3	0.988054
H4	O11	0.958059
O5	H9	0.958263
O5	H6	0.988814
O7	H8	0.989110
O7	H10	0.958239
O11	H12	0.988947
O13	H15	0.988667
O13	H14	0.958518

Total SCF energy

	Value	Units
Total Energy	-381.39483787	Eh
Nuclear Repulsion	207.52005370	Eh
Electronic Energy	-588.91489157	Eh
One Electron Energy	-939.02395697	Eh
Two Electron Energy	350.10906540	Eh
Potential Energy	-760.56908696	Eh
Kinetic Energy	379.17424909	Eh
Virial Ratio	2.00585638

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45416	-0.05716	0.39700
y	-0.18741	0.03865	-0.14876
z	0.30225	-0.03862	0.26363
μ [Debye]			1.26897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483787	Eh
Dispersion correction	-0.00397771	Eh
Final Single Point Energy	-381.36271632	Eh
Nuclear Repulsion	207.5200537	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.458967	0.860978	2.020634
H	-0.122886	0.690726	2.901094
H	-0.839637	0.007071	1.700919
H	-1.022665	-2.251750	1.464595
O	-0.634657	-1.574677	-1.469441
H	0.049019	-0.884172	-1.652492
O	1.149785	0.340575	-1.915272
H	1.197412	0.928091	-1.120981
H	-1.341764	-1.408680	-2.094404
H	2.041926	0.018538	-2.051360
O	-1.383638	-1.454350	1.075069
H	-1.146005	-1.502351	0.116339
O	1.267511	1.849324	0.265135
H	0.954815	2.740808	0.103292
H	0.654649	1.477072	0.945815

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957677
O1	H3	0.988071
H4	O11	0.958060
O5	H9	0.958193
O5	H6	0.988796
O7	H8	0.989112
O7	H10	0.958198
O11	H12	0.988907
O13	H15	0.988684
O13	H14	0.958497

Total SCF energy

	Value	Units
Total Energy	-381.39484651	Eh
Nuclear Repulsion	207.52301615	Eh
Electronic Energy	-588.91786266	Eh
One Electron Energy	-939.03008176	Eh
Two Electron Energy	350.11221910	Eh
Potential Energy	-760.56975779	Eh
Kinetic Energy	379.17491128	Eh
Virial Ratio	2.00585465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45347	-0.05699	0.39647
y	-0.19007	0.03902	-0.15104
z	0.30012	-0.03855	0.26157
μ [Debye]			1.26688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484651	Eh
Dispersion correction	-0.00397776	Eh
Final Single Point Energy	-381.36272498	Eh
Nuclear Repulsion	207.52301615	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.459050	0.860674	2.020455
H	-0.123093	0.691595	2.901207
H	-0.838852	0.006107	1.701567
H	-1.022371	-2.251753	1.464220
O	-0.634466	-1.574898	-1.469534
H	0.049330	-0.884411	-1.652260
O	1.149751	0.340630	-1.915543
H	1.196900	0.928011	-1.121120
H	-1.341749	-1.408219	-2.094128
H	2.041961	0.018536	-2.051087
O	-1.384027	-1.454552	1.074941
H	-1.146562	-1.502151	0.116131
O	1.267319	1.849102	0.264995
H	0.955563	2.740937	0.103232
H	0.654247	1.477596	0.945867

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957695
O1	H3	0.988040
H4	O11	0.958051
O5	H9	0.958201
O5	H6	0.988806
O7	H8	0.989114
O7	H10	0.958204
O11	H12	0.988925
O13	H15	0.988666
O13	H14	0.958503

Total SCF energy

	Value	Units
Total Energy	-381.39482538	Eh
Nuclear Repulsion	207.52181376	Eh
Electronic Energy	-588.91663914	Eh
One Electron Energy	-939.02718095	Eh
Two Electron Energy	350.11054182	Eh
Potential Energy	-760.56930651	Eh
Kinetic Energy	379.17448113	Eh
Virial Ratio	2.00585573

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45474	-0.05713	0.39760
y	-0.18784	0.03889	-0.14895
z	0.30215	-0.03856	0.26359
μ [Debye]			1.27027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39482538	Eh
Dispersion correction	-0.00397772	Eh
Final Single Point Energy	-381.36270398	Eh
Nuclear Repulsion	207.52181376	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.458598	0.860580	2.020628
H	-0.122477	0.690751	2.901204
H	-0.839181	0.006484	1.701414
H	-1.023004	-2.251456	1.464435
O	-0.634004	-1.575007	-1.469348
H	0.049505	-0.884297	-1.652323
O	1.149757	0.340882	-1.915570
H	1.197115	0.927996	-1.120962
H	-1.341424	-1.408768	-2.093942
H	2.041915	0.018707	-2.051373
O	-1.384331	-1.454243	1.074874
H	-1.147155	-1.502415	0.116002
O	1.267350	1.849389	0.264999
H	0.955036	2.741011	0.103092
H	0.654395	1.477590	0.945810

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957723
O1	H3	0.988039
H4	O11	0.958052
O5	H9	0.958226
O5	H6	0.988810
O7	H8	0.989115
O7	H10	0.958220
O11	H12	0.988943
O13	H15	0.988662
O13	H14	0.958511

Total SCF energy

	Value	Units
Total Energy	-381.39484343	Eh
Nuclear Repulsion	207.52013195	Eh
Electronic Energy	-588.91497537	Eh
One Electron Energy	-939.02431929	Eh
Two Electron Energy	350.10934391	Eh
Potential Energy	-760.56942782	Eh
Kinetic Energy	379.17458440	Eh
Virial Ratio	2.00585551

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45312	-0.05698	0.39614
y	-0.18944	0.03902	-0.15042
z	0.30147	-0.03857	0.26290
μ [Debye]			1.26751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484343	Eh
Dispersion correction	-0.00397764	Eh
Final Single Point Energy	-381.36272171	Eh
Nuclear Repulsion	207.52013195	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.457962	0.860271	2.020978
H	-0.121256	0.690113	2.901264
H	-0.838790	0.006292	1.701750
H	-1.025286	-2.251560	1.464369
O	-0.633463	-1.575292	-1.468872
H	0.050052	-0.884598	-1.651934
O	1.149601	0.340915	-1.915762
H	1.196680	0.928514	-1.121488
H	-1.340393	-1.409824	-2.094225
H	2.041985	0.019401	-2.051643
O	-1.385396	-1.453805	1.074782
H	-1.147078	-1.501667	0.116179
O	1.267050	1.849629	0.264606
H	0.954605	2.741308	0.103283
H	0.654550	1.477504	0.945652

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957720
O1	H3	0.988037
H4	O11	0.958055
O5	H9	0.958225
O5	H6	0.988819
O7	H8	0.989121
O7	H10	0.958219
O11	H12	0.988942
O13	H15	0.988664
O13	H14	0.958508

Total SCF energy

	Value	Units
Total Energy	-381.39483190	Eh
Nuclear Repulsion	207.51853032	Eh
Electronic Energy	-588.91336222	Eh
One Electron Energy	-939.02107708	Eh
Two Electron Energy	350.10771485	Eh
Potential Energy	-760.56925542	Eh
Kinetic Energy	379.17442352	Eh
Virial Ratio	2.00585590

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45398	-0.05685	0.39713
y	-0.18974	0.03924	-0.15050
z	0.30110	-0.03863	0.26247
μ [Debye]			1.26900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.3948319	Eh
Dispersion correction	-0.00397759	Eh
Final Single Point Energy	-381.36270999	Eh
Nuclear Repulsion	207.51853032	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.457896	0.860177	2.020898
H	-0.121598	0.689998	2.901321
H	-0.838880	0.006324	1.701488
H	-1.024920	-2.251378	1.464554
O	-0.633458	-1.575355	-1.469002
H	0.050021	-0.884554	-1.651812
O	1.149584	0.341057	-1.915750
H	1.196992	0.928479	-1.121372
H	-1.340529	-1.409413	-2.094040
H	2.041818	0.019198	-2.051737
O	-1.385436	-1.453917	1.074753
H	-1.147072	-1.502012	0.116180
O	1.267115	1.849663	0.264699
H	0.954642	2.741270	0.103040
H	0.654515	1.477665	0.945718

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957707
O1	H3	0.988047
H4	O11	0.958050
O5	H9	0.958206
O5	H6	0.988822
O7	H8	0.989115
O7	H10	0.958210
O11	H12	0.988935
O13	H15	0.988660
O13	H14	0.958507

Total SCF energy

	Value	Units
Total Energy	-381.39484269	Eh
Nuclear Repulsion	207.51709367	Eh
Electronic Energy	-588.91193636	Eh
One Electron Energy	-939.01797629	Eh
Two Electron Energy	350.10603993	Eh
Potential Energy	-760.56945276	Eh
Kinetic Energy	379.17461008	Eh
Virial Ratio	2.00585544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45378	-0.05693	0.39685
y	-0.18951	0.03920	-0.15030
z	0.30144	-0.03855	0.26289
μ [Debye]			1.26885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39484269	Eh
Dispersion correction	-0.00397758	Eh
Final Single Point Energy	-381.3627214	Eh
Nuclear Repulsion	207.51709367	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.457630	0.860034	2.021018
H	-0.121054	0.689746	2.901308
H	-0.838798	0.006262	1.701628
H	-1.025719	-2.251353	1.464590
O	-0.633137	-1.575421	-1.468845
H	0.050105	-0.884453	-1.651905
O	1.149613	0.341216	-1.915889
H	1.196804	0.928578	-1.121454
H	-1.340195	-1.409963	-2.094017
H	2.041894	0.019415	-2.051687
O	-1.385746	-1.453708	1.074716
H	-1.147352	-1.502050	0.116168
O	1.267014	1.849757	0.264586
H	0.954568	2.741389	0.103014
H	0.654533	1.477755	0.945707

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957701
O1	H3	0.988041
H4	O11	0.958049
O5	H9	0.958200
O5	H6	0.988821
O7	H8	0.989115
O7	H10	0.958208
O11	H12	0.988930
O13	H15	0.988658
O13	H14	0.958507

Total SCF energy

	Value	Units
Total Energy	-381.39483457	Eh
Nuclear Repulsion	207.51636981	Eh
Electronic Energy	-588.91120438	Eh
One Electron Energy	-939.01664156	Eh
Two Electron Energy	350.10543718	Eh
Potential Energy	-760.56940061	Eh
Kinetic Energy	379.17456604	Eh
Virial Ratio	2.00585553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45327	-0.05688	0.39639
y	-0.19014	0.03924	-0.15090
z	0.30146	-0.03852	0.26294
μ [Debye]			1.26843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483457	Eh
Dispersion correction	-0.00397748	Eh
Final Single Point Energy	-381.36271344	Eh
Nuclear Repulsion	207.51636981	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.456526	0.859472	2.021381
H	-0.119276	0.688445	2.901276
H	-0.838766	0.006233	1.701865
H	-1.028386	-2.251048	1.464696
O	-0.632152	-1.576078	-1.468288
H	0.051012	-0.884961	-1.651108
O	1.149399	0.341527	-1.916011
H	1.196826	0.928995	-1.121666
H	-1.338783	-1.410985	-2.094056
H	2.041834	0.020468	-2.052595
O	-1.387395	-1.453065	1.074561
H	-1.148037	-1.501506	0.116258
O	1.266775	1.850337	0.264241
H	0.953512	2.741720	0.102881
H	0.654862	1.477645	0.945498

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957707
O1	H3	0.988036
H4	O11	0.958055
O5	H9	0.958211
O5	H6	0.988827
O7	H8	0.989117
O7	H10	0.958214
O11	H12	0.988930
O13	H15	0.988660
O13	H14	0.958506

Total SCF energy

	Value	Units
Total Energy	-381.39483723	Eh
Nuclear Repulsion	207.51119290	Eh
Electronic Energy	-588.90603013	Eh
One Electron Energy	-939.00620192	Eh
Two Electron Energy	350.10017179	Eh
Potential Energy	-760.56932129	Eh
Kinetic Energy	379.17448407	Eh
Virial Ratio	2.00585576

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45330	-0.05682	0.39648
y	-0.19093	0.03944	-0.15149
z	0.30072	-0.03840	0.26232
μ [Debye]			1.26824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483723	Eh
Dispersion correction	-0.00397738	Eh
Final Single Point Energy	-381.3627161	Eh
Nuclear Repulsion	207.5111929	Eh

JOB |

Atomic coordinates [Å]

15
/5H2O/5H2O-solo/gas CONF9_orca
O	-0.456526	0.859472	2.021381
H	-0.119276	0.688445	2.901276
H	-0.838766	0.006233	1.701865
H	-1.028386	-2.251048	1.464696
O	-0.632152	-1.576078	-1.468288
H	0.051012	-0.884961	-1.651108
O	1.149399	0.341527	-1.916011
H	1.196826	0.928995	-1.121666
H	-1.338783	-1.410985	-2.094056
H	2.041834	0.020468	-2.052595
O	-1.387395	-1.453065	1.074561
H	-1.148037	-1.501506	0.116258
O	1.266775	1.850337	0.264241
H	0.953512	2.741720	0.102881
H	0.654862	1.477645	0.945498

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.957707
O1	H3	0.988036
H4	O11	0.958055
O5	H9	0.958211
O5	H6	0.988827
O7	H8	0.989117
O7	H10	0.958214
O11	H12	0.988930
O13	H15	0.988660
O13	H14	0.958506

Total SCF energy

	Value	Units
Total Energy	-381.39483801	Eh
Nuclear Repulsion	207.51119290	Eh
Electronic Energy	-588.90603091	Eh
One Electron Energy	-939.00618046	Eh
Two Electron Energy	350.10014955	Eh
Potential Energy	-760.56932384	Eh
Kinetic Energy	379.17448583	Eh
Virial Ratio	2.00585575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45330	-0.05681	0.39649
y	-0.19093	0.03946	-0.15146
z	0.30072	-0.03837	0.26235
μ [Debye]			1.26828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-381.39483801	Eh
Dispersion correction	-0.00397738	Eh
Final Single Point Energy	-381.36271689	Eh
Nuclear Repulsion	207.5111929	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges