vinclozolin_CONF3_water

Title:	vinclozolin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397386
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H9Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
vinclozolin_CONF3_water
Cl	3.424988	-1.825792	-1.867471
Cl	3.274502	2.161022	1.716914
O	-2.912239	-1.218602	0.620865
O	-1.599918	1.803897	-0.522185
O	-1.082796	-2.430318	1.039717
N	-0.954405	-0.270215	0.237497
C	-3.229008	0.104074	0.140689
C	-1.853357	0.704951	-0.108571
C	-3.953703	0.871822	1.228361
C	-1.601371	-1.417198	0.669615
C	0.451475	-0.142824	0.148093
C	-3.962815	-0.029933	-1.161662
C	1.086580	0.825482	0.908975
C	1.152690	-0.967714	-0.717180
C	2.525344	-0.810689	-0.800739
C	2.459021	0.958926	0.784884
C	-4.938056	0.774282	-1.557451
C	3.197967	0.148667	-0.061270
H	-3.363467	0.888214	2.144316
H	-4.122027	1.901176	0.918189
H	-4.918351	0.411965	1.437316
H	-3.603807	-0.819333	-1.814730
H	0.525327	1.451988	1.588601
H	0.638671	-1.705240	-1.318110
H	-5.390691	0.643443	-2.531150
H	-5.315732	1.591133	-0.955744
H	4.269954	0.261683	-0.143025

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.725604
Cl2	C16	1.725898
O3	C10	1.326722
O3	C7	1.442353
O4	C8	1.201245
O5	C10	1.196791
N6	C11	1.414468
N6	C10	1.385951
N6	C8	1.370703
C7	C12	1.500849
C7	C8	1.521709
C7	C9	1.515800
C9	H20	1.088168
C9	H19	1.089780
C9	H21	1.088888
C11	C13	1.385610
C11	C14	1.385945
C12	H22	1.085604
C12	C17	1.324578
C13	H23	1.081391
C13	C16	1.384486
C14	C15	1.384131
C14	H24	1.081331
C15	C18	1.385496
C16	C18	1.385113
C17	H25	1.081706
C17	H26	1.082560
C18	H27	1.081024

Solvation input


CPCM Dielectric	-0.03287442Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1663.64234566	Eh
Nuclear Repulsion	1515.05754462	Eh
Electronic Energy	-3178.69989027	Eh
One Electron Energy	-5292.91116602	Eh
Two Electron Energy	2114.21127575	Eh
Potential Energy	-3322.94957013	Eh
Kinetic Energy	1659.30722447	Eh
Virial Ratio	2.00261261
Dispersion correction	-0.013455699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.22951	27.93800	-1.29151
y	3.95188	-3.14710	0.80478
z	-0.59925	0.38971	-0.20954
μ [Debye]			3.90443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1663.64234566	Eh
Final Single Point Energy	-1663.65580136
CPCM Dielectric	-0.03287442	Eh
Nuclear Repulsion	1515.05754462	Eh
Dispersion correction	-0.013455699	Eh

Report data

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