vinclozolin_CONF1_water

Title:	vinclozolin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397388
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_CONF1_water
Cl	3.598628	-2.248213	0.872641
Cl	2.963561	2.754933	-0.960546
O	-2.996603	-1.150791	-0.403267
O	-1.613907	1.454588	1.447429
O	-1.214313	-2.101384	-1.353210
N	-1.022948	-0.262493	0.030797
C	-3.277486	-0.025609	0.435432
C	-1.895395	0.524892	0.740361
C	-3.984066	-0.485833	1.697267
C	-1.697859	-1.261774	-0.651241
C	0.381128	-0.099104	-0.000784
C	-4.061814	1.012745	-0.314810
C	0.906815	1.108724	-0.431324
C	1.194331	-1.142250	0.413531
C	2.565521	-0.957896	0.375835
C	2.283236	1.258377	-0.434865
C	-4.367376	0.960613	-1.602375
C	3.131166	0.237052	-0.039341
H	-4.169029	0.367168	2.347744
H	-4.944097	-0.933593	1.444167
H	-3.383934	-1.214677	2.241655
H	-4.375661	1.853524	0.293737
H	0.259008	1.906384	-0.767842
H	0.768044	-2.071164	0.765935
H	-4.941784	1.758407	-2.053418
H	-4.077844	0.145714	-2.252322
H	4.204042	0.369073	-0.054904

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	1.725991
Cl2	C16	1.725938
O3	C10	1.326855
O3	C7	1.431204
O4	C8	1.201464
O5	C10	1.196462
N6	C11	1.413903
N6	C10	1.385368
N6	C8	1.372815
C7	C9	1.517659
C7	C8	1.518621
C7	C12	1.502069
C9	H20	1.089132
C9	H21	1.089830
C9	H19	1.088551
C11	C13	1.385843
C11	C14	1.386041
C12	H22	1.084315
C12	C17	1.324352
C13	C16	1.384537
C13	H23	1.081277
C14	H24	1.081106
C14	C15	1.384041
C15	C18	1.385722
C16	C18	1.385110
C17	H26	1.081813
C17	H25	1.081600
C18	H27	1.081080

Solvation input


CPCM Dielectric	-0.02989502Eh
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	-1663.64292884	Eh
Nuclear Repulsion	1521.35535360	Eh
Electronic Energy	-3184.99828244	Eh
One Electron Energy	-5305.51533012	Eh
Two Electron Energy	2120.51704768	Eh
Potential Energy	-3322.95545925	Eh
Kinetic Energy	1659.31253042	Eh
Virial Ratio	2.00260975
Dispersion correction	-0.013559789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.24988	26.99503	-1.25486
y	1.31150	-0.78024	0.53126
z	2.02580	-1.50052	0.52527
μ [Debye]			3.71208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1663.64292884	Eh
Final Single Point Energy	-1663.65648863
CPCM Dielectric	-0.02989502	Eh
Nuclear Repulsion	1521.3553536	Eh
Dispersion correction	-0.013559789	Eh

Report data

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