pyrazoxyfen_CONF236_water

Title:	pyrazoxyfen_CONF236_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376663
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF236_water
Cl	2.297340	-0.562587	-2.677292
Cl	2.404074	3.669541	0.586601
O	-1.477494	-0.805200	0.234867
O	2.281897	-2.873476	-0.604808
O	-0.801211	1.615888	-2.118521
N	-2.026748	-2.998955	0.733700
N	-1.475585	-4.222661	0.838086
C	0.083797	-2.737446	0.184381
C	-1.133955	-2.085027	0.361048
C	-0.215662	-4.091918	0.493657
C	1.357985	-2.180953	-0.210863
C	1.549211	-0.703770	-0.069710
C	0.698954	-5.261177	0.485854
C	-3.414638	-2.772074	1.068263
C	-1.648362	-0.329539	-1.104000
C	-1.380048	1.158585	-1.154882
C	2.047541	0.091054	-1.097286
C	1.301528	-0.103386	1.161704
C	-1.848564	2.028025	-0.052775
C	2.304224	1.439913	-0.910530
C	1.560258	1.237440	1.380098
C	2.069251	1.993245	0.337056
C	-1.205967	3.251371	0.143942
C	-2.931873	1.683651	0.756238
C	-1.618271	4.102942	1.153285
C	-3.360645	2.552891	1.747484
C	-2.698411	3.754954	1.955646
H	1.034241	-5.497308	-0.524268
H	1.589234	-5.075553	1.086790
H	0.194453	-6.137905	0.887986
H	-3.917011	-3.733484	1.094289
H	-3.508884	-2.294810	2.042046
H	-3.891871	-2.150082	0.314777
H	-0.966185	-0.832750	-1.792122
H	-2.672953	-0.525156	-1.440537
H	0.915912	-0.701424	1.977521
H	2.678842	2.045908	-1.724074
H	1.367694	1.679579	2.347318
H	-0.374153	3.534066	-0.486754
H	-3.468782	0.755906	0.607959
H	-1.101442	5.040016	1.311622
H	-4.210916	2.287776	2.361330
H	-3.026703	4.423996	2.740246

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	C17	1.728023
Cl2	C22	1.727526
O3	C15	1.431088
O3	C9	1.331127
O4	C11	1.219998
O5	C16	1.213581
N6	C14	1.445561
N6	N7	1.346155
N6	C9	1.330869
N7	C10	1.312681
C8	C11	1.445496
C8	C10	1.421240
C8	C9	1.392760
C10	C13	1.484503
C11	C12	1.496182
C12	C17	1.391399
C12	C18	1.392188
C13	H30	1.088523
C13	H29	1.090036
C13	H28	1.090193
C14	H32	1.088539
C14	H31	1.085065
C14	H33	1.087367
C15	H34	1.091833
C15	H35	1.096043
C15	C16	1.512975
C16	C19	1.479890
C17	C20	1.385707
C18	C21	1.382914
C18	H36	1.082546
C19	C24	1.395225
C19	C23	1.395781
C20	C22	1.384868
C20	H37	1.081398
C21	C22	1.385010
C21	H38	1.080779
C23	C25	1.383453
C23	H39	1.081484
C24	H40	1.082113
C24	C26	1.386359
C25	H41	1.081800
C25	C27	1.389813
C26	H42	1.081690
C26	C27	1.388107
C27	H43	1.082123

Solvation input


CPCM Dielectric	-0.04834515Eh
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	-2027.44227917	Eh
Nuclear Repulsion	2851.95591255	Eh
Electronic Energy	-4879.39819172	Eh
One Electron Energy	-8450.79720520	Eh
Two Electron Energy	3571.39901348	Eh
Potential Energy	-4048.93891844	Eh
Kinetic Energy	2021.49663927	Eh
Virial Ratio	2.00294121
Dispersion correction	-0.029038114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.37647	20.95981	-3.41666
y	-11.13537	12.12825	0.99288
z	12.95751	-10.83863	2.11888
μ [Debye]			10.52594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44227917	Eh
Final Single Point Energy	-2027.47131729
CPCM Dielectric	-0.04834515	Eh
Nuclear Repulsion	2851.95591255	Eh
Dispersion correction	-0.029038114	Eh

Report data

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