pyrazoxyfen_CONF97_water

Title:	pyrazoxyfen_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376650
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_CONF97_water
Cl	1.093262	-0.925391	-2.364602
Cl	2.262001	3.917752	-0.444596
O	-1.480662	-0.983913	-0.276644
O	2.364922	-2.441289	1.133685
O	-1.484210	0.463404	2.656830
N	-1.776374	-3.293643	-0.416877
N	-1.097002	-4.440612	-0.231419
C	0.237188	-2.684835	0.212274
C	-1.021422	-2.225629	-0.155943
C	0.111757	-4.099248	0.146059
C	1.408879	-1.926276	0.573343
C	1.480837	-0.457563	0.285017
C	1.143646	-5.130441	0.418632
C	-3.171085	-3.319235	-0.791354
C	-2.412280	-0.544879	0.727373
C	-1.785121	0.612996	1.489578
C	1.402083	0.082613	-0.994236
C	1.788200	0.399210	1.339236
C	-1.588721	1.900468	0.790362
C	1.628055	1.430089	-1.228882
C	2.000607	1.750406	1.135815
C	1.931505	2.249940	-0.155404
C	-1.128187	3.000330	1.521159
C	-1.868944	2.055295	-0.567995
C	-0.965107	4.228420	0.908795
C	-1.688827	3.284980	-1.182865
C	-1.242067	4.371634	-0.445930
H	0.761974	-6.120131	0.173965
H	2.044860	-4.957862	-0.169624
H	1.438080	-5.132029	1.468229
H	-3.815260	-3.358406	0.085878
H	-3.416654	-2.437947	-1.378013
H	-3.347911	-4.200084	-1.401278
H	-3.336560	-0.239410	0.234555
H	-2.642525	-1.344541	1.432218
H	1.863488	-0.000111	2.342154
H	1.586644	1.825508	-2.234335
H	2.233558	2.398393	1.968853
H	-0.908296	2.894384	2.575246
H	-2.230218	1.230286	-1.166422
H	-0.618346	5.076416	1.483839
H	-1.904170	3.394275	-2.237255
H	-1.109704	5.332064	-0.926367

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	1.728972
Cl2	C22	1.724661
O3	C15	1.438302
O3	C9	1.329409
O4	C11	1.221982
O5	C16	1.214661
N6	N7	1.345912
N6	C14	1.444336
N6	C9	1.333676
N7	C10	1.311532
C8	C10	1.421507
C8	C11	1.441750
C8	C9	1.389443
C10	C13	1.484065
C11	C12	1.498475
C12	C17	1.390856
C12	C18	1.392806
C13	H30	1.090114
C13	H28	1.088587
C13	H29	1.089961
C14	H32	1.086803
C14	H33	1.085896
C14	H31	1.089051
C15	H34	1.091089
C15	H35	1.090540
C15	C16	1.521499
C16	C19	1.478195
C17	C20	1.386295
C18	H36	1.082114
C18	C21	1.382833
C19	C23	1.398518
C19	C24	1.395575
C20	C22	1.384411
C20	H37	1.081206
C21	H38	1.080789
C21	C22	1.386202
C23	C25	1.381951
C23	H39	1.081978
C24	C26	1.386590
C24	H40	1.081330
C25	H41	1.081673
C25	C27	1.390143
C26	C27	1.386897
C26	H42	1.081691
C27	H43	1.082019

Solvation input


CPCM Dielectric	-0.04488312Eh
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	-2027.44035917	Eh
Nuclear Repulsion	2899.08479632	Eh
Electronic Energy	-4926.52515549	Eh
One Electron Energy	-8545.54475237	Eh
Two Electron Energy	3619.01959688	Eh
Potential Energy	-4048.95036204	Eh
Kinetic Energy	2021.51000287	Eh
Virial Ratio	2.00293363
Dispersion correction	-0.030478042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.42894	14.44585	-2.98310
y	-9.53082	11.35379	1.82296
z	5.98793	-7.29086	-1.30293
μ [Debye]			9.48322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44035917	Eh
Final Single Point Energy	-2027.47083721
CPCM Dielectric	-0.04488312	Eh
Nuclear Repulsion	2899.08479632	Eh
Dispersion correction	-0.030478042	Eh

Report data

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