pyrazoxyfen_CONF234_water

Title:	pyrazoxyfen_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376665
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_CONF234_water
Cl	1.998310	-0.721152	-2.816260
Cl	2.360834	3.727678	0.133047
O	-1.428596	-0.804245	0.392090
O	2.289516	-2.879876	-0.571456
O	-1.076926	1.477154	-2.174423
N	-1.925856	-2.970708	1.048090
N	-1.356411	-4.182123	1.184887
C	0.140195	-2.727188	0.343458
C	-1.068818	-2.073604	0.564960
C	-0.123099	-4.063566	0.750760
C	1.375676	-2.179881	-0.168264
C	1.544419	-0.692121	-0.141025
C	0.801357	-5.224733	0.752704
C	-3.290822	-2.735885	1.463105
C	-1.744080	-0.413164	-0.946823
C	-1.514093	1.073704	-1.116122
C	1.903003	0.040755	-1.267852
C	1.422790	-0.018495	1.070826
C	-1.854068	2.004477	-0.016888
C	2.141856	1.404495	-1.200499
C	1.674900	1.337826	1.171519
C	2.038734	2.033568	0.029258
C	-2.809419	1.694379	0.952520
C	-1.228705	3.252509	0.011662
C	-3.127450	2.619492	1.934318
C	-1.527812	4.162344	1.010324
C	-2.480710	3.847429	1.971965
H	1.081416	-5.512926	-0.261066
H	1.722681	-5.000102	1.291043
H	0.329769	-6.082328	1.229541
H	-3.790137	-3.696125	1.545069
H	-3.325070	-2.233497	2.428487
H	-3.814969	-2.133455	0.724870
H	-1.123333	-0.946779	-1.670060
H	-2.793376	-0.642868	-1.166755
H	1.141950	-0.568917	1.960267
H	2.403481	1.961987	-2.090377
H	1.586963	1.840484	2.124641
H	-3.334158	0.748351	0.938216
H	-0.496624	3.506685	-0.742882
H	-3.880604	2.379006	2.672630
H	-1.023107	5.118946	1.036265
H	-2.722231	4.561406	2.748484

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	1.728338
Cl2	C22	1.727579
O3	C9	1.330638
O3	C15	1.430092
O4	C11	1.219697
O5	C16	1.214038
N6	C9	1.331437
N6	C14	1.445860
N6	N7	1.345551
N7	C10	1.312852
C8	C9	1.392102
C8	C10	1.421663
C8	C11	1.444928
C10	C13	1.484228
C11	C12	1.497547
C12	C17	1.391197
C12	C18	1.391815
C13	H29	1.090461
C13	H30	1.088686
C13	H28	1.090513
C14	H32	1.088820
C14	H31	1.085401
C14	H33	1.087494
C15	H34	1.092311
C15	H35	1.096429
C15	C16	1.514045
C16	C19	1.479945
C17	C20	1.386136
C18	H36	1.083024
C18	C21	1.383223
C19	C23	1.395926
C19	C24	1.396237
C20	C22	1.385160
C20	H37	1.082187
C21	H38	1.081129
C21	C22	1.386071
C23	H39	1.081908
C23	C25	1.385967
C24	C26	1.383687
C24	H40	1.081612
C25	H41	1.081748
C25	C27	1.388351
C26	C27	1.389942
C26	H42	1.081891
C27	H43	1.082163

Solvation input


CPCM Dielectric	-0.04834717Eh
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	-2027.44230177	Eh
Nuclear Repulsion	2854.90924474	Eh
Electronic Energy	-4882.35154651	Eh
One Electron Energy	-8456.67393169	Eh
Two Electron Energy	3574.32238518	Eh
Potential Energy	-4048.92127221	Eh
Kinetic Energy	2021.47897044	Eh
Virial Ratio	2.00294998
Dispersion correction	-0.029161496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61424	19.42312	-3.19112
y	-10.53095	11.59271	1.06176
z	15.63530	-13.28829	2.34701
μ [Debye]			10.42418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44230177	Eh
Final Single Point Energy	-2027.47146326
CPCM Dielectric	-0.04834717	Eh
Nuclear Repulsion	2854.90924474	Eh
Dispersion correction	-0.029161496	Eh

Report data

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