/15H2O/14H2OH3O/gas CONF102

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF102_orca
O	0.561085	0.456526	4.022658
H	-4.175922	0.654121	0.778945
H	2.064266	-1.031743	0.157622
O	2.149234	2.502101	-2.259206
H	2.542444	3.288392	-2.644977
O	-0.358108	-1.762391	3.039220
H	0.022479	-0.942367	3.469905
H	2.425320	2.471422	-1.301214
H	-0.066091	-2.511354	3.565427
O	-3.439309	0.045688	0.674577
H	-3.363321	-0.462388	1.531914
O	2.947941	-0.710385	-0.125227
H	3.602655	-1.327638	0.208686
O	-3.071322	-1.250766	2.888168
H	-2.135260	-1.494114	3.025959
H	-0.429588	0.168983	0.285850
O	0.227981	-0.522074	-3.283981
H	-0.137468	0.426629	-2.930007
H	1.266762	-0.495447	-3.131747
O	2.651976	-0.224124	-2.831778
H	2.882054	-0.490248	-1.919063
H	2.721986	0.748347	-2.832808
O	-0.915117	1.022463	0.227540
H	-1.853730	0.799069	0.406127
H	-0.183091	-1.263542	-2.767378
O	-0.887640	-2.388976	-1.737015
H	-1.863286	-2.179810	-1.623809
H	-0.833882	-3.295329	-2.053542
O	0.572080	2.315541	2.025368
H	0.267919	3.198978	2.248779
H	-0.074084	1.943974	1.377793
O	0.394218	-1.360725	0.464370
H	-0.041742	-1.924967	-0.204252
H	0.137386	-1.661748	1.363740
O	2.833802	2.154971	0.235451
H	3.042666	1.210107	0.276537
H	2.150386	2.307025	0.906082
O	-0.428761	1.664476	-2.394795
H	-0.678877	1.554901	-1.452910
H	0.421306	2.159987	-2.397104
O	-3.365451	-1.785581	-1.350776
H	-3.495186	-1.111377	-0.652407
H	1.336686	0.539554	4.581370
H	-3.923277	-1.542623	-2.092285
H	0.597109	1.183156	3.365489
H	-3.608722	-1.996701	3.162169

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.959484
O1	H45	0.980388
H2	O10	0.961084
H3	O12	0.981914
O4	H8	0.997453
O4	H5	0.960045
O6	H7	1.001387
O6	H9	0.960788
O10	H11	0.999471
O12	H13	0.959765
O14	H15	0.976943
O14	H46	0.959320
H16	O23	0.983650
O17	H19	1.050214
O17	H18	1.076517
O17	H25	0.992791
O20	H22	0.974988
O20	H21	0.978165
O23	H24	0.981220
O26	H28	0.961538
O26	H27	1.004217
O29	H30	0.960670
O29	H31	0.987392
O32	H34	0.982570
O32	H33	0.977489
O35	H36	0.968545
O35	H37	0.969497
O38	H39	0.980669
O38	H40	0.983946
O41	H44	0.959184
O41	H42	0.979337

Total SCF energy

	Value	Units
Total Energy	-1144.68318157	Eh
Nuclear Repulsion	1466.64865479	Eh
Electronic Energy	-2611.33183636	Eh
One Electron Energy	-4485.72965889	Eh
Two Electron Energy	1874.39782253	Eh
Potential Energy	-2282.27181332	Eh
Kinetic Energy	1137.58863175	Eh
Virial Ratio	2.00623648

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92781	-0.06258	-0.99039
y	-1.16155	-0.13052	-1.29207
z	2.94122	-1.08801	1.85321
μ [Debye]			6.26990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68318157	Eh
Dispersion correction	-0.02014399	Eh
Final Single Point Energy	-1144.5582046	Eh
Nuclear Repulsion	1466.64865479	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF102_orca
O	0.561096	0.456742	4.021471
H	-4.176250	0.653559	0.779472
H	2.063337	-1.032708	0.156263
O	2.151643	2.500847	-2.259706
H	2.543520	3.288425	-2.644153
O	-0.357320	-1.761935	3.040698
H	0.022764	-0.942079	3.471428
H	2.420433	2.472894	-1.299567
H	-0.065638	-2.510782	3.567082
O	-3.439808	0.045053	0.675533
H	-3.364130	-0.462921	1.532753
O	2.947399	-0.710747	-0.124763
H	3.601882	-1.328058	0.209250
O	-3.071574	-1.251346	2.888685
H	-2.135673	-1.494308	3.026731
H	-0.429382	0.169800	0.286740
O	0.227254	-0.522218	-3.284565
H	-0.137964	0.425708	-2.928572
H	1.266492	-0.494615	-3.135764
O	2.651685	-0.225147	-2.833361
H	2.880622	-0.491715	-1.920668
H	2.721983	0.747228	-2.833843
O	-0.914903	1.023237	0.228546
H	-1.853659	0.799507	0.405539
H	-0.181694	-1.264727	-2.767640
O	-0.887578	-2.389349	-1.738026
H	-1.863186	-2.179318	-1.625615
H	-0.833761	-3.295781	-2.054255
O	0.571913	2.317369	2.025112
H	0.268201	3.200594	2.249695
H	-0.074561	1.945825	1.377831
O	0.394432	-1.360583	0.464821
H	-0.041120	-1.924560	-0.204140
H	0.137284	-1.662312	1.363707
O	2.834121	2.155050	0.235465
H	3.042374	1.210107	0.276935
H	2.151055	2.307998	0.906387
O	-0.428076	1.663991	-2.393785
H	-0.678324	1.554833	-1.451865
H	0.422138	2.159102	-2.396124
O	-3.364883	-1.785269	-1.351271
H	-3.494053	-1.110455	-0.653280
H	1.333820	0.540678	4.582619
H	-3.923547	-1.541603	-2.091979
H	0.599653	1.182695	3.364397
H	-3.607517	-1.998781	3.159161

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.958663
O1	H45	0.979919
H2	O10	0.960952
H3	O12	0.981937
O4	H8	0.997445
O4	H5	0.960024
O6	H7	1.001077
O6	H9	0.960693
O10	H11	0.999295
O12	H13	0.959680
O14	H15	0.976728
O14	H46	0.958672
H16	O23	0.983601
O17	H19	1.050200
O17	H18	1.076419
O17	H25	0.992859
O20	H22	0.974913
O20	H21	0.977998
O23	H24	0.981144
O26	H28	0.961518
O26	H27	1.004271
O29	H30	0.960607
O29	H31	0.987394
O32	H34	0.982426
O32	H33	0.977387
O35	H36	0.968507
O35	H37	0.969592
O38	H39	0.980690
O38	H40	0.983872
O41	H44	0.959232
O41	H42	0.979413

Total SCF energy

	Value	Units
Total Energy	-1144.68313765	Eh
Nuclear Repulsion	1466.56317919	Eh
Electronic Energy	-2611.24631684	Eh
One Electron Energy	-4485.55441935	Eh
Two Electron Energy	1874.30810251	Eh
Potential Energy	-2282.27827370	Eh
Kinetic Energy	1137.59513604	Eh
Virial Ratio	2.00623069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93491	-0.06154	-0.99645
y	-1.15893	-0.13102	-1.28996
z	2.94044	-1.08777	1.85267
μ [Debye]			6.27225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68313765	Eh
Dispersion correction	-0.0201411	Eh
Final Single Point Energy	-1144.55820736	Eh
Nuclear Repulsion	1466.56317919	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF102_orca
O	0.561096	0.456742	4.021471
H	-4.176250	0.653559	0.779472
H	2.063337	-1.032708	0.156263
O	2.151643	2.500847	-2.259706
H	2.543520	3.288425	-2.644153
O	-0.357320	-1.761935	3.040698
H	0.022764	-0.942079	3.471428
H	2.420433	2.472894	-1.299567
H	-0.065638	-2.510782	3.567082
O	-3.439808	0.045053	0.675533
H	-3.364130	-0.462921	1.532753
O	2.947399	-0.710747	-0.124763
H	3.601882	-1.328058	0.209250
O	-3.071574	-1.251346	2.888685
H	-2.135673	-1.494308	3.026731
H	-0.429382	0.169800	0.286740
O	0.227254	-0.522218	-3.284565
H	-0.137964	0.425708	-2.928572
H	1.266492	-0.494615	-3.135764
O	2.651685	-0.225147	-2.833361
H	2.880622	-0.491715	-1.920668
H	2.721983	0.747228	-2.833843
O	-0.914903	1.023237	0.228546
H	-1.853659	0.799507	0.405539
H	-0.181694	-1.264727	-2.767640
O	-0.887578	-2.389349	-1.738026
H	-1.863186	-2.179318	-1.625615
H	-0.833761	-3.295781	-2.054255
O	0.571913	2.317369	2.025112
H	0.268201	3.200594	2.249695
H	-0.074561	1.945825	1.377831
O	0.394432	-1.360583	0.464821
H	-0.041120	-1.924560	-0.204140
H	0.137284	-1.662312	1.363707
O	2.834121	2.155050	0.235465
H	3.042374	1.210107	0.276935
H	2.151055	2.307998	0.906387
O	-0.428076	1.663991	-2.393785
H	-0.678324	1.554833	-1.451865
H	0.422138	2.159102	-2.396124
O	-3.364883	-1.785269	-1.351271
H	-3.494053	-1.110455	-0.653280
H	1.333820	0.540678	4.582619
H	-3.923547	-1.541603	-2.091979
H	0.599653	1.182695	3.364397
H	-3.607517	-1.998781	3.159161

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.958663
O1	H45	0.979919
H2	O10	0.960952
H3	O12	0.981937
O4	H8	0.997445
O4	H5	0.960024
O6	H7	1.001077
O6	H9	0.960693
O10	H11	0.999295
O12	H13	0.959680
O14	H15	0.976728
O14	H46	0.958672
H16	O23	0.983601
O17	H19	1.050200
O17	H18	1.076419
O17	H25	0.992859
O20	H22	0.974913
O20	H21	0.977998
O23	H24	0.981144
O26	H28	0.961518
O26	H27	1.004271
O29	H30	0.960607
O29	H31	0.987394
O32	H34	0.982426
O32	H33	0.977387
O35	H36	0.968507
O35	H37	0.969592
O38	H39	0.980690
O38	H40	0.983872
O41	H44	0.959232
O41	H42	0.979413

Total SCF energy

	Value	Units
Total Energy	-1144.68311972	Eh
Nuclear Repulsion	1466.56317919	Eh
Electronic Energy	-2611.24629891	Eh
One Electron Energy	-4485.55335406	Eh
Two Electron Energy	1874.30705515	Eh
Potential Energy	-2282.27710815	Eh
Kinetic Energy	1137.59398843	Eh
Virial Ratio	2.00623169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93491	-0.06158	-0.99649
y	-1.15893	-0.13101	-1.28994
z	2.94044	-1.08777	1.85267
μ [Debye]			6.27229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.68311972	Eh
Dispersion correction	-0.0201411	Eh
Final Single Point Energy	-1144.55818943	Eh
Nuclear Repulsion	1466.56317919	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/gas CONF102_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497013
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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