pyrazoxyfen_CONF232_octanol

Title:	pyrazoxyfen_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376726
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_CONF232_octanol
Cl	1.925790	-0.591946	-2.879407
Cl	2.366612	3.744916	0.213123
O	-1.503103	-0.882075	0.446323
O	2.233538	-2.810220	-0.740089
O	-1.211803	1.355614	-2.181184
N	-1.874102	-3.077464	1.100785
N	-1.246461	-4.262473	1.192829
C	0.141001	-2.734674	0.297987
C	-1.081614	-2.136396	0.587624
C	-0.044277	-4.086273	0.697471
C	1.334244	-2.140704	-0.267371
C	1.484560	-0.652453	-0.200057
C	0.925847	-5.208630	0.634155
C	-3.216224	-2.920473	1.608332
C	-1.865513	-0.476788	-0.875066
C	-1.587348	0.998224	-1.086168
C	1.842782	0.113736	-1.304952
C	1.375632	-0.014642	1.032709
C	-1.811116	1.974468	0.005667
C	2.099258	1.470756	-1.192124
C	1.645592	1.334105	1.177297
C	2.013356	2.061621	0.057500
C	-2.651733	1.715900	1.089260
C	-1.188249	3.220422	-0.093097
C	-2.857115	2.686920	2.057309
C	-1.378295	4.179136	0.885913
C	-2.214277	3.913404	1.963401
H	1.163806	-5.473965	-0.396272
H	1.864985	-4.954548	1.126235
H	0.512134	-6.089167	1.123516
H	-3.710710	-3.886617	1.569276
H	-3.205187	-2.566203	2.638650
H	-3.775648	-2.218709	0.994855
H	-1.307273	-1.040080	-1.626013
H	-2.932878	-0.663918	-1.040762
H	1.099561	-0.590458	1.907081
H	2.364628	2.053258	-2.063770
H	1.569253	1.805801	2.147070
H	-3.173937	0.773691	1.180642
H	-0.546519	3.436580	-0.936679
H	-3.519806	2.483144	2.888096
H	-0.879323	5.135988	0.807217
H	-2.367756	4.664142	2.728011

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	1.727364
Cl2	C22	1.726989
O3	C9	1.330767
O3	C15	1.428869
O4	C11	1.216735
O5	C16	1.211537
N6	C9	1.333034
N6	N7	1.344117
N6	C14	1.443448
N7	C10	1.312125
C8	C9	1.391623
C8	C10	1.421526
C8	C11	1.447846
C10	C13	1.484869
C11	C12	1.497337
C12	C17	1.391460
C12	C18	1.392257
C13	H29	1.090266
C13	H30	1.089026
C13	H28	1.090324
C14	H32	1.089580
C14	H31	1.086037
C14	H33	1.087098
C15	H34	1.092177
C15	H35	1.096239
C15	C16	1.515784
C16	C19	1.481630
C17	C20	1.385645
C18	H36	1.082731
C18	C21	1.383077
C19	C23	1.395589
C19	C24	1.396467
C20	C22	1.384941
C20	H37	1.081433
C21	H38	1.081103
C21	C22	1.385090
C23	H39	1.081113
C23	C25	1.386427
C24	C26	1.383369
C24	H40	1.081745
C25	H41	1.082077
C25	C27	1.387920
C26	C27	1.389410
C26	H42	1.082004
C27	H43	1.082493

Solvation input


CPCM Dielectric	-0.03902618Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44930828	Eh
Nuclear Repulsion	2857.03282669	Eh
Electronic Energy	-4884.48213496	Eh
One Electron Energy	-8460.95261085	Eh
Two Electron Energy	3576.47047588	Eh
Potential Energy	-4048.94911613	Eh
Kinetic Energy	2021.49980785	Eh
Virial Ratio	2.00294311
Dispersion correction	-0.029213463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56764	18.72280	-2.84484
y	-11.12015	12.13435	1.01420
z	15.91375	-13.58010	2.33365
μ [Debye]			9.70142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44930828	Eh
Final Single Point Energy	-2027.47852174
CPCM Dielectric	-0.03902618	Eh
Nuclear Repulsion	2857.03282669	Eh
Dispersion correction	-0.029213463	Eh

Report data

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