/15H2O/15-agua/water CONF720

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF720_orca
O	-0.488004	-0.529466	1.592289
H	-0.578001	3.472342	-0.246508
H	2.832458	1.663935	1.629211
O	3.492504	0.099917	-1.297562
H	4.156487	0.340203	-1.950737
O	1.651949	2.055025	-1.085625
H	1.861125	2.283246	-0.152947
H	2.831221	0.835970	-1.296772
H	0.857779	1.485232	-1.032099
O	-1.336276	3.462181	0.347449
H	-1.017251	2.954906	1.123959
O	2.326514	2.497764	1.548269
H	1.459724	2.314455	1.954548
O	-2.944978	-2.535833	-2.452490
H	-1.978657	-2.377466	-2.425518
H	-3.052575	-3.427430	-2.107537
O	-2.749113	-1.939341	1.729407
H	-3.211531	-1.575866	0.933392
H	-3.237966	-1.586509	2.478955
O	-2.861612	1.693395	-0.997846
H	-2.384508	2.393281	-0.489258
H	-2.971452	2.046486	-1.886320
O	-3.945947	-0.945561	-0.451487
H	-3.578982	-0.060065	-0.598463
H	-3.596641	-1.492746	-1.188196
O	2.242915	-2.364767	-1.018580
H	2.700516	-1.526666	-1.226613
H	1.384677	-2.299717	-1.476288
O	-0.475287	0.289039	-0.962473
H	-0.473725	-0.020145	-0.022497
H	-1.341392	0.733522	-1.075437
O	1.832017	-1.892231	1.577916
H	1.939727	-2.712483	2.069854
H	1.957078	-2.130092	0.622385
O	-0.284070	1.987425	2.409589
H	-0.398052	1.029390	2.199032
H	-0.590772	2.105970	3.313748
O	-0.244302	-1.969284	-2.319683
H	-0.348337	-1.097939	-1.855449
H	0.023137	-1.741849	-3.216658
O	3.813709	0.134349	1.521006
H	3.879660	0.139544	0.549468
H	-1.293588	-1.095932	1.692273
H	3.165086	-0.571186	1.692266
H	0.307046	-1.103644	1.667953

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	H43	0.989872
O1	H45	0.983621
H2	O10	0.963260
H3	O12	0.978673
O4	H8	0.989480
O4	H5	0.961898
O6	H7	0.982714
O6	H9	0.978895
O10	H11	0.980853
O12	H13	0.974674
O14	H16	0.962037
O14	H15	0.979584
O17	H18	0.989740
O17	H19	0.961920
O20	H21	0.987993
O20	H22	0.962353
O23	H24	0.969726
O23	H25	0.981920
O26	H28	0.974834
O26	H27	0.977287
O29	H30	0.989521
O29	H31	0.980033
O32	H33	0.962506
O32	H34	0.992601
O35	H37	0.962093
O35	H36	0.987500
O38	H39	0.992763
O38	H40	0.963231
O41	H42	0.973788
O41	H44	0.973561

Solvation input


CPCM Dielectric	-0.10575719Eh
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	-1144.34332421	Eh
Nuclear Repulsion	1444.27763988	Eh
Electronic Energy	-2588.62096408	Eh
One Electron Energy	-4457.83694641	Eh
Two Electron Energy	1869.21598233	Eh
Potential Energy	-2281.44771426	Eh
Kinetic Energy	1137.10439005	Eh
Virial Ratio	2.00636611

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63072	-0.41650	-1.04722
y	-0.92099	-0.24038	-1.16136
z	-0.49993	-0.03988	-0.53980
μ [Debye]			4.20499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34332421	Eh
Dispersion correction	-0.02018605	Eh
Final Single Point Energy	-1144.2194349	Eh
CPCM Dielectric	-0.10575719	Eh
Nuclear Repulsion	1444.27763988	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF720_orca
O	-0.488228	-0.529739	1.590875
H	-0.579910	3.477163	-0.245240
H	2.831471	1.663412	1.629266
O	3.493094	0.099935	-1.296490
H	4.155910	0.338401	-1.951556
O	1.653283	2.054372	-1.085781
H	1.859669	2.283210	-0.152659
H	2.831661	0.835577	-1.296555
H	0.857389	1.486410	-1.034260
O	-1.338600	3.459414	0.347913
H	-1.015583	2.955003	1.124586
O	2.326432	2.497961	1.547258
H	1.459944	2.316597	1.955267
O	-2.944650	-2.536571	-2.453535
H	-1.978452	-2.377877	-2.425181
H	-3.052444	-3.426818	-2.105370
O	-2.750113	-1.938978	1.729498
H	-3.211849	-1.575956	0.933057
H	-3.236757	-1.581599	2.478735
O	-2.860320	1.690966	-1.000535
H	-2.386688	2.388849	-0.485666
H	-2.973300	2.051764	-1.885438
O	-3.946365	-0.946434	-0.452469
H	-3.580414	-0.060441	-0.599289
H	-3.594599	-1.493497	-1.188148
O	2.242540	-2.364424	-1.018685
H	2.700009	-1.526177	-1.226549
H	1.382998	-2.298000	-1.473811
O	-0.474547	0.289309	-0.963599
H	-0.471622	-0.019595	-0.023529
H	-1.341210	0.732697	-1.075814
O	1.831151	-1.892051	1.577427
H	1.939110	-2.710761	2.071848
H	1.960415	-2.131884	0.622981
O	-0.283926	1.987033	2.409931
H	-0.397366	1.029159	2.197669
H	-0.587660	2.102998	3.315412
O	-0.244377	-1.969142	-2.319774
H	-0.348570	-1.097341	-1.856189
H	0.023669	-1.742509	-3.216941
O	3.812624	0.134905	1.521307
H	3.881391	0.138197	0.549918
H	-1.294453	-1.095290	1.690933
H	3.165339	-0.571991	1.692108
H	0.306207	-1.104906	1.666897

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	H43	0.989878
O1	H45	0.983729
H2	O10	0.963201
H3	O12	0.978908
O4	H8	0.989274
O4	H5	0.961926
O6	H7	0.982690
O6	H9	0.979123
O10	H11	0.980812
O12	H13	0.974764
O14	H16	0.961966
O14	H15	0.979554
O17	H18	0.989598
O17	H19	0.962236
O20	H21	0.988159
O20	H22	0.962285
O23	H24	0.969773
O23	H25	0.981958
O26	H28	0.974866
O26	H27	0.977314
O29	H30	0.989526
O29	H31	0.979944
O32	H33	0.962493
O32	H34	0.992571
O35	H37	0.962080
O35	H36	0.987647
O38	H39	0.992877
O38	H40	0.963390
O41	H42	0.973826
O41	H44	0.973577

Solvation input


CPCM Dielectric	-0.10562593Eh
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	-1144.34335162	Eh
Nuclear Repulsion	1444.35797835	Eh
Electronic Energy	-2588.70132996	Eh
One Electron Energy	-4458.01123747	Eh
Two Electron Energy	1869.30990750	Eh
Potential Energy	-2281.44704860	Eh
Kinetic Energy	1137.10369699	Eh
Virial Ratio	2.00636675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62568	-0.41690	-1.04258
y	-0.90588	-0.23853	-1.14441
z	-0.48294	-0.03908	-0.52201
μ [Debye]			4.15266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34335162	Eh
Dispersion correction	-0.02018649	Eh
Final Single Point Energy	-1144.21943684	Eh
CPCM Dielectric	-0.10562593	Eh
Nuclear Repulsion	1444.35797835	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF720_orca
O	-0.488228	-0.529739	1.590875
H	-0.579910	3.477163	-0.245240
H	2.831471	1.663412	1.629266
O	3.493094	0.099935	-1.296490
H	4.155910	0.338401	-1.951556
O	1.653283	2.054372	-1.085781
H	1.859669	2.283210	-0.152659
H	2.831661	0.835577	-1.296555
H	0.857389	1.486410	-1.034260
O	-1.338600	3.459414	0.347913
H	-1.015583	2.955003	1.124586
O	2.326432	2.497961	1.547258
H	1.459944	2.316597	1.955267
O	-2.944650	-2.536571	-2.453535
H	-1.978452	-2.377877	-2.425181
H	-3.052444	-3.426818	-2.105370
O	-2.750113	-1.938978	1.729498
H	-3.211849	-1.575956	0.933057
H	-3.236757	-1.581599	2.478735
O	-2.860320	1.690966	-1.000535
H	-2.386688	2.388849	-0.485666
H	-2.973300	2.051764	-1.885438
O	-3.946365	-0.946434	-0.452469
H	-3.580414	-0.060441	-0.599289
H	-3.594599	-1.493497	-1.188148
O	2.242540	-2.364424	-1.018685
H	2.700009	-1.526177	-1.226549
H	1.382998	-2.298000	-1.473811
O	-0.474547	0.289309	-0.963599
H	-0.471622	-0.019595	-0.023529
H	-1.341210	0.732697	-1.075814
O	1.831151	-1.892051	1.577427
H	1.939110	-2.710761	2.071848
H	1.960415	-2.131884	0.622981
O	-0.283926	1.987033	2.409931
H	-0.397366	1.029159	2.197669
H	-0.587660	2.102998	3.315412
O	-0.244377	-1.969142	-2.319774
H	-0.348570	-1.097341	-1.856189
H	0.023669	-1.742509	-3.216941
O	3.812624	0.134905	1.521307
H	3.881391	0.138197	0.549918
H	-1.294453	-1.095290	1.690933
H	3.165339	-0.571991	1.692108
H	0.306207	-1.104906	1.666897

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	H43	0.989878
O1	H45	0.983729
H2	O10	0.963201
H3	O12	0.978908
O4	H8	0.989274
O4	H5	0.961926
O6	H7	0.982690
O6	H9	0.979123
O10	H11	0.980812
O12	H13	0.974764
O14	H16	0.961966
O14	H15	0.979554
O17	H18	0.989598
O17	H19	0.962236
O20	H21	0.988159
O20	H22	0.962285
O23	H24	0.969773
O23	H25	0.981958
O26	H28	0.974866
O26	H27	0.977314
O29	H30	0.989526
O29	H31	0.979944
O32	H33	0.962493
O32	H34	0.992571
O35	H37	0.962080
O35	H36	0.987647
O38	H39	0.992877
O38	H40	0.963390
O41	H42	0.973826
O41	H44	0.973577

Solvation input


CPCM Dielectric	-0.10562644Eh
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	-1144.34335444	Eh
Nuclear Repulsion	1444.35797835	Eh
Electronic Energy	-2588.70133279	Eh
One Electron Energy	-4458.01128173	Eh
Two Electron Energy	1869.30994894	Eh
Potential Energy	-2281.44725369	Eh
Kinetic Energy	1137.10389925	Eh
Virial Ratio	2.00636657

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62568	-0.41696	-1.04263
y	-0.90588	-0.23851	-1.14439
z	-0.48294	-0.03918	-0.52211
μ [Debye]			4.15280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34335444	Eh
Dispersion correction	-0.02018649	Eh
Final Single Point Energy	-1144.21943967	Eh
CPCM Dielectric	-0.10562644	Eh
Nuclear Repulsion	1444.35797835	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF720_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496835
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 )

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