/20H2O/water CONF4

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF4_orca
O	-0.687286	-3.631256	1.090655
H	-1.207276	-4.403000	1.336179
H	-0.682018	-3.602961	0.099712
H	0.039380	1.115497	0.207954
H	-3.899054	-0.684647	-0.189977
H	-0.654916	-0.665137	1.139714
O	0.732213	2.893454	-2.683876
H	1.200408	3.092639	-1.830681
O	1.887717	3.449176	-0.344398
H	1.088337	3.298632	0.199458
H	0.878188	3.657522	-3.251047
H	2.493756	2.737600	-0.063442
O	-3.987997	-1.163607	-1.046292
H	-4.554034	-0.595316	-1.581018
O	0.094461	0.188084	-0.106653
H	1.000072	0.031921	-0.453259
O	-1.170478	-1.096023	1.863183
H	-1.110941	-2.055703	1.654849
O	0.395691	-0.200008	3.805188
H	-0.200929	-0.632433	3.140534
H	0.264701	-0.694106	4.621755
O	2.256132	-3.014426	-1.218043
H	2.271007	-3.165246	-0.233804
H	2.940971	-3.581214	-1.587235
O	-1.488211	-0.840835	-2.074667
H	-0.958652	-0.451747	-1.344901
H	-2.392074	-0.966599	-1.701400
O	3.422686	1.261169	0.589515
H	4.379349	1.358624	0.542991
H	3.186013	0.668819	-0.159508
O	-3.568910	0.226121	1.266431
H	-2.740531	-0.225895	1.522713
H	-3.286426	1.040157	0.809401
O	-0.376086	2.695015	0.974179
H	-0.558664	2.517253	1.923930
H	-1.259489	2.759420	0.550957
O	2.772039	-0.887187	2.504601
H	1.976116	-0.604097	2.992935
H	2.953342	-0.167747	1.878649
O	-1.908097	1.959878	-2.657552
H	-1.002442	2.326186	-2.634692
H	-1.781907	0.996111	-2.606482
O	1.480172	0.499615	-3.697044
H	1.240910	1.403646	-3.389380
H	0.647304	0.016092	-3.670068
O	-1.072684	2.112719	3.549971
H	-1.931038	1.737884	3.323903
H	-0.516976	1.329470	3.744650
O	-2.808789	2.496995	-0.204899
H	-2.533128	2.309142	-1.139499
H	-3.395503	3.259019	-0.245372
O	2.120532	-3.306325	1.404125
H	1.154950	-3.419564	1.457145
H	2.312150	-2.413567	1.771658
O	2.498108	-0.339893	-1.331932
H	2.490497	-1.324292	-1.327752
H	2.193059	-0.056950	-2.225930
O	-0.477268	-3.450859	-1.576869
H	-0.830802	-2.569504	-1.803760
H	0.492728	-3.337895	-1.578978

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	H3	0.991361
O1	H2	0.962424
H4	O15	0.980870
H5	O13	0.985185
H6	O17	0.987357
O7	H11	0.962700
O7	H8	0.993390
O9	H12	0.975992
O9	H10	0.978494
O13	H14	0.963994
O15	H16	0.982168
O17	H18	0.983836
O19	H21	0.963365
O19	H20	0.992326
O22	H23	0.995839
O22	H24	0.962578
O25	H26	0.982029
O25	H27	0.985958
O28	H30	0.983833
O28	H29	0.962739
O31	H32	0.977860
O31	H33	0.975361
O34	H35	0.983342
O34	H36	0.981665
O37	H39	0.970711
O37	H38	0.975758
O40	H41	0.977198
O40	H42	0.973334
O43	H44	0.984467
O43	H45	0.963427
O46	H47	0.963525
O46	H48	0.979893
O49	H51	0.962576
O49	H50	0.992348
O52	H53	0.973644
O52	H54	0.984284
O55	H57	0.986075
O55	H56	0.984437
O58	H59	0.976346
O58	H60	0.976554

Solvation input


CPCM Dielectric	-0.12317110Eh
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	-1525.80666470	Eh
Nuclear Repulsion	2419.28884785	Eh
Electronic Energy	-3945.09551255	Eh
One Electron Energy	-6930.41834165	Eh
Two Electron Energy	2985.32282911	Eh
Potential Energy	-3041.88849256	Eh
Kinetic Energy	1516.08182786	Eh
Virial Ratio	2.00641445

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43404	0.18537	-0.24867
y	0.27834	0.12259	0.40093
z	-0.25831	0.07857	-0.17974
μ [Debye]			1.28327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.8066647	Eh
Dispersion correction	-0.03040232	Eh
Final Single Point Energy	-1525.63492765	Eh
CPCM Dielectric	-0.1231711	Eh
Nuclear Repulsion	2419.28884785	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF4_orca
O	-0.685524	-3.633223	1.091458
H	-1.204694	-4.405189	1.337066
H	-0.682901	-3.602882	0.100716
H	0.038093	1.117400	0.208199
H	-3.897054	-0.686959	-0.187326
H	-0.654895	-0.665403	1.140902
O	0.734182	2.894120	-2.684575
H	1.201694	3.092326	-1.830952
O	1.887692	3.448678	-0.343279
H	1.088174	3.298426	0.200112
H	0.880123	3.658840	-3.250355
H	2.492834	2.736454	-0.062555
O	-3.991621	-1.163487	-1.043784
H	-4.547276	-0.587416	-1.578246
O	0.092664	0.189916	-0.106438
H	0.997373	0.033990	-0.455555
O	-1.170031	-1.097862	1.863042
H	-1.109682	-2.057049	1.654238
O	0.396167	-0.202016	3.805605
H	-0.201248	-0.633911	3.141825
H	0.264062	-0.691307	4.624516
O	2.256162	-3.014406	-1.217464
H	2.273802	-3.163171	-0.232896
H	2.941468	-3.580106	-1.587327
O	-1.489342	-0.840485	-2.076285
H	-0.961975	-0.450472	-1.346055
H	-2.394300	-0.965021	-1.705655
O	3.423334	1.258864	0.589812
H	4.379588	1.357279	0.541286
H	3.185135	0.667861	-0.159562
O	-3.568628	0.225012	1.266107
H	-2.740267	-0.224400	1.525106
H	-3.287341	1.039082	0.808367
O	-0.376437	2.695002	0.977060
H	-0.559524	2.516340	1.926516
H	-1.259764	2.758998	0.553597
O	2.771680	-0.884553	2.505229
H	1.974002	-0.603380	2.992098
H	2.952632	-0.166469	1.877688
O	-1.905546	1.960031	-2.659590
H	-0.999963	2.325863	-2.637696
H	-1.779432	0.996091	-2.609090
O	1.478721	0.497234	-3.697393
H	1.235937	1.400162	-3.392061
H	0.646289	0.013628	-3.677857
O	-1.075742	2.111137	3.551242
H	-1.933740	1.735338	3.326732
H	-0.519177	1.328504	3.744314
O	-2.806960	2.497341	-0.206991
H	-2.529968	2.309418	-1.141085
H	-3.393500	3.259070	-0.248426
O	2.122760	-3.307284	1.403916
H	1.157612	-3.420919	1.458378
H	2.314506	-2.415832	1.772920
O	2.494895	-0.338792	-1.332610
H	2.488437	-1.322995	-1.328778
H	2.192224	-0.056379	-2.227024
O	-0.476903	-3.448929	-1.575511
H	-0.831267	-2.567417	-1.801212
H	0.492863	-3.334853	-1.577905

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	H3	0.991210
O1	H2	0.962181
H4	O15	0.980918
H5	O13	0.984653
H6	O17	0.986850
O7	H11	0.962394
O7	H8	0.993240
O9	H12	0.975841
O9	H10	0.978304
O13	H14	0.962424
O15	H16	0.982188
O17	H18	0.983504
O19	H21	0.963054
O19	H20	0.991989
O22	H23	0.995900
O22	H24	0.962528
O25	H26	0.981561
O25	H27	0.985812
O28	H30	0.983659
O28	H29	0.962529
O31	H32	0.977361
O31	H33	0.975376
O34	H35	0.983315
O34	H36	0.981674
O37	H39	0.970668
O37	H38	0.975905
O40	H41	0.976930
O40	H42	0.973466
O43	H44	0.983591
O43	H45	0.962912
O46	H47	0.963219
O46	H48	0.979569
O49	H51	0.962277
O49	H50	0.992256
O52	H53	0.973339
O52	H54	0.983675
O55	H57	0.985567
O55	H56	0.984232
O58	H59	0.976513
O58	H60	0.976455

Solvation input


CPCM Dielectric	-0.12313867Eh
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	-1525.80661015	Eh
Nuclear Repulsion	2419.18744323	Eh
Electronic Energy	-3944.99405338	Eh
One Electron Energy	-6930.20721605	Eh
Two Electron Energy	2985.21316267	Eh
Potential Energy	-3041.90758155	Eh
Kinetic Energy	1516.10097140	Eh
Virial Ratio	2.00640171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42797	0.18572	-0.24225
y	0.29211	0.12259	0.41470
z	-0.26814	0.07667	-0.19147
μ [Debye]			1.31419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80661015	Eh
Dispersion correction	-0.03039843	Eh
Final Single Point Energy	-1525.6349375	Eh
CPCM Dielectric	-0.12313867	Eh
Nuclear Repulsion	2419.18744323	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF4_orca
O	-0.685524	-3.633223	1.091458
H	-1.204694	-4.405189	1.337066
H	-0.682901	-3.602882	0.100716
H	0.038093	1.117400	0.208199
H	-3.897054	-0.686959	-0.187326
H	-0.654895	-0.665403	1.140902
O	0.734182	2.894120	-2.684575
H	1.201694	3.092326	-1.830952
O	1.887692	3.448678	-0.343279
H	1.088174	3.298426	0.200112
H	0.880123	3.658840	-3.250355
H	2.492834	2.736454	-0.062555
O	-3.991621	-1.163487	-1.043784
H	-4.547276	-0.587416	-1.578246
O	0.092664	0.189916	-0.106438
H	0.997373	0.033990	-0.455555
O	-1.170031	-1.097862	1.863042
H	-1.109682	-2.057049	1.654238
O	0.396167	-0.202016	3.805605
H	-0.201248	-0.633911	3.141825
H	0.264062	-0.691307	4.624516
O	2.256162	-3.014406	-1.217464
H	2.273802	-3.163171	-0.232896
H	2.941468	-3.580106	-1.587327
O	-1.489342	-0.840485	-2.076285
H	-0.961975	-0.450472	-1.346055
H	-2.394300	-0.965021	-1.705655
O	3.423334	1.258864	0.589812
H	4.379588	1.357279	0.541286
H	3.185135	0.667861	-0.159562
O	-3.568628	0.225012	1.266107
H	-2.740267	-0.224400	1.525106
H	-3.287341	1.039082	0.808367
O	-0.376437	2.695002	0.977060
H	-0.559524	2.516340	1.926516
H	-1.259764	2.758998	0.553597
O	2.771680	-0.884553	2.505229
H	1.974002	-0.603380	2.992098
H	2.952632	-0.166469	1.877688
O	-1.905546	1.960031	-2.659590
H	-0.999963	2.325863	-2.637696
H	-1.779432	0.996091	-2.609090
O	1.478721	0.497234	-3.697393
H	1.235937	1.400162	-3.392061
H	0.646289	0.013628	-3.677857
O	-1.075742	2.111137	3.551242
H	-1.933740	1.735338	3.326732
H	-0.519177	1.328504	3.744314
O	-2.806960	2.497341	-0.206991
H	-2.529968	2.309418	-1.141085
H	-3.393500	3.259070	-0.248426
O	2.122760	-3.307284	1.403916
H	1.157612	-3.420919	1.458378
H	2.314506	-2.415832	1.772920
O	2.494895	-0.338792	-1.332610
H	2.488437	-1.322995	-1.328778
H	2.192224	-0.056379	-2.227024
O	-0.476903	-3.448929	-1.575511
H	-0.831267	-2.567417	-1.801212
H	0.492863	-3.334853	-1.577905

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	H3	0.991210
O1	H2	0.962181
H4	O15	0.980918
H5	O13	0.984653
H6	O17	0.986850
O7	H11	0.962394
O7	H8	0.993240
O9	H12	0.975841
O9	H10	0.978304
O13	H14	0.962424
O15	H16	0.982188
O17	H18	0.983504
O19	H21	0.963054
O19	H20	0.991989
O22	H23	0.995900
O22	H24	0.962528
O25	H26	0.981561
O25	H27	0.985812
O28	H30	0.983659
O28	H29	0.962529
O31	H32	0.977361
O31	H33	0.975376
O34	H35	0.983315
O34	H36	0.981674
O37	H39	0.970668
O37	H38	0.975905
O40	H41	0.976930
O40	H42	0.973466
O43	H44	0.983591
O43	H45	0.962912
O46	H47	0.963219
O46	H48	0.979569
O49	H51	0.962277
O49	H50	0.992256
O52	H53	0.973339
O52	H54	0.983675
O55	H57	0.985567
O55	H56	0.984232
O58	H59	0.976513
O58	H60	0.976455

Solvation input


CPCM Dielectric	-0.12313841Eh
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	-1525.80654235	Eh
Nuclear Repulsion	2419.18744323	Eh
Electronic Energy	-3944.99398558	Eh
One Electron Energy	-6930.20335837	Eh
Two Electron Energy	2985.20937279	Eh
Potential Energy	-3041.90293883	Eh
Kinetic Energy	1516.09639648	Eh
Virial Ratio	2.00640470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42797	0.18566	-0.24231
y	0.29211	0.12246	0.41457
z	-0.26814	0.07668	-0.19146
μ [Debye]			1.31400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80654235	Eh
Dispersion correction	-0.03039843	Eh
Final Single Point Energy	-1525.6348697	Eh
CPCM Dielectric	-0.12313841	Eh
Nuclear Repulsion	2419.18744323	Eh

Report data

This HTML file

Title:	/20H2O/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497079
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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