/15H2O/15-agua/water CONF270

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF270_orca
O	1.229950	2.982750	-0.995101
H	-1.914158	3.546763	0.438832
H	-0.180143	4.380108	1.338788
O	4.284513	-2.195187	0.057801
H	4.804852	-2.535353	-0.676171
O	3.462958	0.246289	-0.736535
H	3.088702	0.685270	0.059268
H	4.021432	-1.288623	-0.224461
H	2.694967	0.033908	-1.276407
O	-2.712063	2.958819	0.435662
H	-3.471469	3.535096	0.564147
O	-0.515229	4.460466	0.440912
H	0.118551	3.938744	-0.107056
O	-2.692025	1.106056	-1.642367
H	-2.749170	1.832208	-0.991712
H	-3.035198	0.330227	-1.155568
O	-1.764546	-3.029272	-0.439540
H	-1.145130	-2.713025	-1.125171
H	-1.224387	-3.012757	0.371394
O	-2.467227	0.672884	1.984395
H	-2.569576	1.529784	1.525540
H	-2.874757	0.030022	1.373565
O	-3.437471	-1.009561	-0.028446
H	-4.334642	-1.356624	-0.038326
H	-2.838540	-1.783416	-0.191714
O	1.892662	-3.451757	-0.266113
H	2.759822	-3.005838	-0.139538
H	1.454946	-2.968986	-0.989279
O	-0.069602	0.553698	-1.297521
H	-1.020786	0.760398	-1.475788
H	-0.031104	0.350986	-0.333547
O	0.163771	-2.684641	1.584021
H	0.300280	-3.136667	2.422526
H	0.878111	-3.005921	0.971101
O	0.076656	0.031003	1.382367
H	0.137317	-0.940746	1.510543
H	-0.831653	0.291125	1.675798
O	0.274295	-2.011483	-2.083733
H	0.181404	-1.053458	-1.870250
H	0.249150	-2.075634	-3.043220
O	2.357264	1.459088	1.445813
H	2.868735	1.241294	2.231003
H	0.756566	2.143756	-1.181653
H	1.519849	0.950170	1.524886
H	1.840837	2.744543	-0.287046

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	H45	0.965022
O1	H43	0.981226
H2	O10	0.991131
H3	O12	0.961728
O4	H8	0.985262
O4	H5	0.961863
O6	H7	0.982891
O6	H9	0.962485
O10	H11	0.961926
O12	H13	0.986985
O14	H15	0.976685
O14	H16	0.978086
O17	H18	0.976616
O17	H19	0.974504
O20	H21	0.977395
O20	H22	0.975943
O23	H24	0.962012
O23	H25	0.992082
O26	H28	0.973464
O26	H27	0.983276
O29	H30	0.989573
O29	H31	0.985809
O32	H34	0.994572
O32	H33	0.962316
O35	H37	0.989338
O35	H36	0.982041
O38	H39	0.985909
O38	H40	0.961958
O41	H42	0.962060
O41	H44	0.983114

Solvation input


CPCM Dielectric	-0.10100679Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.33966744	Eh
Nuclear Repulsion	1442.87760023	Eh
Electronic Energy	-2587.21726767	Eh
One Electron Energy	-4455.37931255	Eh
Two Electron Energy	1868.16204488	Eh
Potential Energy	-2281.44935558	Eh
Kinetic Energy	1137.10968814	Eh
Virial Ratio	2.00635821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59347	-0.00168	-0.59515
y	-0.60841	0.11282	-0.49559
z	1.01319	0.09834	1.11153
μ [Debye]			3.44348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33966744	Eh
Dispersion correction	-0.02030405	Eh
Final Single Point Energy	-1144.21678525	Eh
CPCM Dielectric	-0.10100679	Eh
Nuclear Repulsion	1442.87760023	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF270_orca
O	1.230554	2.982902	-0.998087
H	-1.913795	3.545952	0.442984
H	-0.179039	4.382599	1.336004
O	4.284735	-2.195084	0.059861
H	4.809364	-2.533579	-0.672060
O	3.460678	0.245708	-0.737943
H	3.087523	0.683919	0.059218
H	4.020429	-1.288729	-0.223655
H	2.691367	0.031771	-1.275336
O	-2.712631	2.959280	0.435054
H	-3.471458	3.536266	0.563728
O	-0.515309	4.460254	0.437712
H	0.119559	3.938740	-0.108990
O	-2.692212	1.106206	-1.642731
H	-2.750174	1.832120	-0.991672
H	-3.036647	0.331049	-1.155594
O	-1.765055	-3.028851	-0.440622
H	-1.145566	-2.712398	-1.125920
H	-1.224022	-3.013617	0.369643
O	-2.468745	0.672723	1.987353
H	-2.570513	1.529021	1.526732
H	-2.875951	0.030455	1.375236
O	-3.438957	-1.009464	-0.027117
H	-4.335560	-1.357798	-0.037267
H	-2.839163	-1.782542	-0.192088
O	1.894081	-3.452927	-0.268304
H	2.760820	-3.006418	-0.141007
H	1.457372	-2.967969	-0.990671
O	-0.070219	0.554018	-1.296109
H	-1.021389	0.760249	-1.474788
H	-0.032656	0.350849	-0.332217
O	0.165101	-2.684737	1.582592
H	0.300401	-3.137402	2.420783
H	0.878138	-3.007536	0.969407
O	0.075686	0.031391	1.383365
H	0.137247	-0.940278	1.511228
H	-0.832317	0.290795	1.677829
O	0.274906	-2.011418	-2.084196
H	0.182561	-1.053302	-1.870238
H	0.249638	-2.074440	-3.043786
O	2.357306	1.458239	1.447528
H	2.869371	1.240672	2.232408
H	0.759336	2.142276	-1.181441
H	1.519573	0.949806	1.527176
H	1.844297	2.747724	-0.291881

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	H45	0.964736
O1	H43	0.980978
H2	O10	0.991154
H3	O12	0.962308
O4	H8	0.985758
O4	H5	0.962041
O6	H7	0.983229
O6	H9	0.962497
O10	H11	0.961919
O12	H13	0.986872
O14	H15	0.976826
O14	H16	0.978165
O17	H18	0.976495
O17	H19	0.974412
O20	H21	0.977637
O20	H22	0.976223
O23	H24	0.961944
O23	H25	0.992279
O26	H28	0.973506
O26	H27	0.983266
O29	H30	0.989536
O29	H31	0.985787
O32	H34	0.994292
O32	H33	0.962172
O35	H37	0.989176
O35	H36	0.981977
O38	H39	0.986049
O38	H40	0.961989
O41	H42	0.962072
O41	H44	0.983181

Solvation input


CPCM Dielectric	-0.10106239Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.33956635	Eh
Nuclear Repulsion	1442.65724187	Eh
Electronic Energy	-2586.99680822	Eh
One Electron Energy	-4454.94151284	Eh
Two Electron Energy	1867.94470461	Eh
Potential Energy	-2281.44423132	Eh
Kinetic Energy	1137.10466497	Eh
Virial Ratio	2.00636256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58357	-0.00211	-0.58568
y	-0.60614	0.11312	-0.49302
z	1.02135	0.09773	1.11908
μ [Debye]			3.44639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33956635	Eh
Dispersion correction	-0.02029749	Eh
Final Single Point Energy	-1144.21677583	Eh
CPCM Dielectric	-0.10106239	Eh
Nuclear Repulsion	1442.65724187	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF270_orca
O	1.234856	2.983649	-1.006579
H	-1.913233	3.545286	0.435761
H	-0.175142	4.385261	1.328591
O	4.286307	-2.193777	0.066974
H	4.819421	-2.528904	-0.660786
O	3.453563	0.242396	-0.739690
H	3.082506	0.681335	0.058562
H	4.018958	-1.288504	-0.219637
H	2.681839	0.026084	-1.272839
O	-2.713074	2.959843	0.438445
H	-3.470325	3.539497	0.564525
O	-0.514193	4.460135	0.430269
H	0.121170	3.938490	-0.115585
O	-2.693594	1.107620	-1.642389
H	-2.752643	1.831779	-0.989009
H	-3.039453	0.332876	-1.155522
O	-1.766515	-3.027540	-0.445115
H	-1.146510	-2.709928	-1.129138
H	-1.224435	-3.014262	0.364260
O	-2.472951	0.671119	1.995994
H	-2.574570	1.526722	1.533415
H	-2.880684	0.031368	1.380801
O	-3.442879	-1.009265	-0.023807
H	-4.338444	-1.360126	-0.033833
H	-2.841737	-1.781478	-0.189343
O	1.898842	-3.456437	-0.274200
H	2.764944	-3.008828	-0.145977
H	1.464651	-2.967982	-0.995926
O	-0.071858	0.555502	-1.291963
H	-1.023021	0.761337	-1.471262
H	-0.035917	0.351620	-0.328127
O	0.167863	-2.686523	1.577639
H	0.301881	-3.140562	2.415031
H	0.881467	-3.007029	0.965044
O	0.072973	0.031796	1.386767
H	0.135687	-0.939829	1.513149
H	-0.834163	0.290233	1.683316
O	0.278161	-2.010032	-2.085314
H	0.183866	-1.052206	-1.870384
H	0.252148	-2.070563	-3.045143
O	2.357433	1.455842	1.452600
H	2.870665	1.237481	2.236497
H	0.763303	2.142113	-1.183471
H	1.518827	0.948898	1.532956
H	1.852507	2.751934	-0.303350

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	H45	0.964218
O1	H43	0.980732
H2	O10	0.991210
H3	O12	0.963091
O4	H8	0.986479
O4	H5	0.962370
O6	H7	0.983645
O6	H9	0.962599
O10	H11	0.961938
O12	H13	0.986791
O14	H15	0.977138
O14	H16	0.978206
O17	H18	0.976305
O17	H19	0.974225
O20	H21	0.977938
O20	H22	0.976724
O23	H24	0.961894
O23	H25	0.992515
O26	H28	0.973652
O26	H27	0.983325
O29	H30	0.989559
O29	H31	0.985819
O32	H34	0.993593
O32	H33	0.961945
O35	H37	0.988750
O35	H36	0.981815
O38	H39	0.986163
O38	H40	0.962088
O41	H42	0.962072
O41	H44	0.983214

Solvation input


CPCM Dielectric	-0.10110827Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.33933361	Eh
Nuclear Repulsion	1442.03720374	Eh
Electronic Energy	-2586.37653735	Eh
One Electron Energy	-4453.70028392	Eh
Two Electron Energy	1867.32374657	Eh
Potential Energy	-2281.43503192	Eh
Kinetic Energy	1137.09569830	Eh
Virial Ratio	2.00637030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57125	-0.00375	-0.57501
y	-0.59642	0.11423	-0.48219
z	1.01824	0.09748	1.11572
μ [Debye]			3.41772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33933361	Eh
Dispersion correction	-0.0202803	Eh
Final Single Point Energy	-1144.21679345	Eh
CPCM Dielectric	-0.10110827	Eh
Nuclear Repulsion	1442.03720374	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF270_orca
O	1.234856	2.983649	-1.006579
H	-1.913233	3.545286	0.435761
H	-0.175142	4.385261	1.328591
O	4.286307	-2.193777	0.066974
H	4.819421	-2.528904	-0.660786
O	3.453563	0.242396	-0.739690
H	3.082506	0.681335	0.058562
H	4.018958	-1.288504	-0.219637
H	2.681839	0.026084	-1.272839
O	-2.713074	2.959843	0.438445
H	-3.470325	3.539497	0.564525
O	-0.514193	4.460135	0.430269
H	0.121170	3.938490	-0.115585
O	-2.693594	1.107620	-1.642389
H	-2.752643	1.831779	-0.989009
H	-3.039453	0.332876	-1.155522
O	-1.766515	-3.027540	-0.445115
H	-1.146510	-2.709928	-1.129138
H	-1.224435	-3.014262	0.364260
O	-2.472951	0.671119	1.995994
H	-2.574570	1.526722	1.533415
H	-2.880684	0.031368	1.380801
O	-3.442879	-1.009265	-0.023807
H	-4.338444	-1.360126	-0.033833
H	-2.841737	-1.781478	-0.189343
O	1.898842	-3.456437	-0.274200
H	2.764944	-3.008828	-0.145977
H	1.464651	-2.967982	-0.995926
O	-0.071858	0.555502	-1.291963
H	-1.023021	0.761337	-1.471262
H	-0.035917	0.351620	-0.328127
O	0.167863	-2.686523	1.577639
H	0.301881	-3.140562	2.415031
H	0.881467	-3.007029	0.965044
O	0.072973	0.031796	1.386767
H	0.135687	-0.939829	1.513149
H	-0.834163	0.290233	1.683316
O	0.278161	-2.010032	-2.085314
H	0.183866	-1.052206	-1.870384
H	0.252148	-2.070563	-3.045143
O	2.357433	1.455842	1.452600
H	2.870665	1.237481	2.236497
H	0.763303	2.142113	-1.183471
H	1.518827	0.948898	1.532956
H	1.852507	2.751934	-0.303350

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	H45	0.964218
O1	H43	0.980732
H2	O10	0.991210
H3	O12	0.963091
O4	H8	0.986479
O4	H5	0.962370
O6	H7	0.983645
O6	H9	0.962599
O10	H11	0.961938
O12	H13	0.986791
O14	H15	0.977138
O14	H16	0.978206
O17	H18	0.976305
O17	H19	0.974225
O20	H21	0.977938
O20	H22	0.976724
O23	H24	0.961894
O23	H25	0.992515
O26	H28	0.973652
O26	H27	0.983325
O29	H30	0.989559
O29	H31	0.985819
O32	H34	0.993593
O32	H33	0.961945
O35	H37	0.988750
O35	H36	0.981815
O38	H39	0.986163
O38	H40	0.962088
O41	H42	0.962072
O41	H44	0.983214

Solvation input


CPCM Dielectric	-0.10110715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.33936974	Eh
Nuclear Repulsion	1442.03720374	Eh
Electronic Energy	-2586.37657348	Eh
One Electron Energy	-4453.70203769	Eh
Two Electron Energy	1867.32546422	Eh
Potential Energy	-2281.43735165	Eh
Kinetic Energy	1137.09798192	Eh
Virial Ratio	2.00636831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57125	-0.00372	-0.57497
y	-0.59642	0.11417	-0.48226
z	1.01824	0.09750	1.11573
μ [Debye]			3.41777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.33936974	Eh
Dispersion correction	-0.0202803	Eh
Final Single Point Energy	-1144.21682958	Eh
CPCM Dielectric	-0.10110715	Eh
Nuclear Repulsion	1442.03720374	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF270_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496777
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results