pyrazoxyfen_CONF69_water

Title:	pyrazoxyfen_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376652
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_CONF69_water
Cl	0.767026	0.894948	-2.924596
Cl	2.725394	3.318690	1.407034
O	-2.410041	-1.801581	-0.050329
O	1.290925	-2.025999	-2.224095
O	-1.600099	-0.224311	1.892516
N	-1.593092	-3.787951	0.678490
N	-0.529669	-4.607036	0.609118
C	-0.069985	-2.659818	-0.434047
C	-1.366549	-2.618805	0.067470
C	0.385270	-3.954808	-0.065538
C	0.758673	-1.705171	-1.179118
C	1.091065	-0.392814	-0.550232
C	1.727011	-4.542383	-0.319716
C	-2.834098	-4.229536	1.269219
C	-2.217392	-0.446852	-0.376526
C	-1.741789	0.340729	0.828490
C	1.250726	0.791377	-1.270301
C	1.416157	-0.381504	0.804674
C	-1.475723	1.783518	0.656360
C	1.731786	1.942436	-0.671989
C	1.920097	0.749521	1.421303
C	2.082775	1.900087	0.668092
C	-1.672783	2.429796	-0.564248
C	-0.987601	2.509117	1.744893
C	-1.378499	3.777759	-0.693767
C	-0.697637	3.854859	1.613464
C	-0.888555	4.489789	0.392598
H	1.832798	-5.487301	0.210388
H	1.888929	-4.733491	-1.380783
H	2.523472	-3.877050	0.016609
H	-3.255548	-3.452242	1.902014
H	-3.562540	-4.506475	0.508018
H	-2.621520	-5.098372	1.883993
H	-1.552942	-0.322943	-1.237034
H	-3.194127	-0.068660	-0.686258
H	1.297113	-1.287847	1.383848
H	1.830437	2.856014	-1.241354
H	2.182587	0.727971	2.469427
H	-2.051164	1.896583	-1.426416
H	-0.826779	2.017552	2.694904
H	-1.528871	4.271682	-1.644180
H	-0.313665	4.408298	2.459439
H	-0.654140	5.541035	0.287770

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	1.726669
Cl2	C22	1.723783
O3	C15	1.406701
O3	C9	1.330642
O4	C11	1.215812
O5	C16	1.213053
N6	C14	1.443625
N6	C9	1.338495
N6	N7	1.344091
N7	C10	1.310601
C8	C10	1.421286
C8	C11	1.467364
C8	C9	1.390784
C10	C13	1.486647
C11	C12	1.492737
C12	C18	1.393407
C12	C17	1.395098
C13	H29	1.090231
C13	H28	1.088610
C13	H30	1.090932
C14	H33	1.085363
C14	H31	1.087307
C14	H32	1.089381
C15	H35	1.092234
C15	H34	1.094222
C15	C16	1.516096
C16	C19	1.477180
C17	C20	1.383594
C18	C21	1.383259
C18	H36	1.082161
C19	C24	1.396303
C19	C23	1.395131
C20	H37	1.080987
C20	C22	1.385931
C21	H38	1.080708
C21	C22	1.384772
C23	H39	1.082045
C23	C25	1.385779
C24	H40	1.081675
C24	C26	1.382886
C25	H41	1.081599
C25	C27	1.388244
C26	C27	1.389280
C26	H42	1.081389
C27	H43	1.082154

Solvation input


CPCM Dielectric	-0.04276448Eh
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	-2027.43913456	Eh
Nuclear Repulsion	2900.12853614	Eh
Electronic Energy	-4927.56767070	Eh
One Electron Energy	-8547.15746175	Eh
Two Electron Energy	3619.58979105	Eh
Potential Energy	-4048.93006529	Eh
Kinetic Energy	2021.49093074	Eh
Virial Ratio	2.00294248
Dispersion correction	-0.031317008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.46143	11.10560	-1.35584
y	-12.54414	14.97427	2.43013
z	7.71712	-7.22110	0.49602
μ [Debye]			7.18474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.43913456	Eh
Final Single Point Energy	-2027.47045156
CPCM Dielectric	-0.04276448	Eh
Nuclear Repulsion	2900.12853614	Eh
Dispersion correction	-0.031317008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License