pyrazoxyfen_CONF148_octanol

Title:	pyrazoxyfen_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376748
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_CONF148_octanol
Cl	2.422987	-2.269849	-0.967024
Cl	3.170641	2.855896	-2.309197
O	-0.932284	-1.439641	-1.173811
O	1.356318	-1.118468	2.687689
O	-2.703086	-0.220285	0.517246
N	-1.644036	-3.206203	0.058677
N	-1.451593	-3.875702	1.209827
C	-0.090762	-2.079854	1.126611
C	-0.863964	-2.131522	-0.038736
C	-0.540902	-3.209305	1.872473
C	0.944263	-1.164994	1.540606
C	1.524407	-0.205971	0.549244
C	-0.093500	-3.682046	3.207849
C	-2.638111	-3.640830	-0.892542
C	-1.113457	-0.037511	-1.232775
C	-2.030115	0.518381	-0.165324
C	2.190381	-0.595253	-0.607506
C	1.428679	1.154233	0.830659
C	-2.052897	1.990453	0.008555
C	2.712457	0.338565	-1.489072
C	1.924191	2.107059	-0.040915
C	2.556065	1.684637	-1.199816
C	-2.633663	2.518217	1.162550
C	-1.497244	2.855673	-0.934993
C	-2.641822	3.885692	1.376420
C	-1.523384	4.225344	-0.726137
C	-2.089375	4.741335	0.431399
H	-0.354012	-2.972507	3.993694
H	-0.571066	-4.633180	3.439786
H	0.986510	-3.824906	3.247272
H	-2.180485	-3.954564	-1.829401
H	-3.163144	-4.486048	-0.458518
H	-3.355626	-2.846280	-1.091847
H	-0.155494	0.479694	-1.224082
H	-1.563447	0.158861	-2.210391
H	0.928274	1.475938	1.735056
H	3.232316	0.019957	-2.382347
H	1.815449	3.159387	0.181752
H	-3.062796	1.857472	1.904575
H	-1.044949	2.477385	-1.842848
H	-3.079969	4.286043	2.281204
H	-1.096486	4.889388	-1.466083
H	-2.099390	5.810786	0.598281

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	1.728476
Cl2	C22	1.726348
O3	C9	1.331076
O3	C15	1.415016
O4	C11	1.219735
O5	C16	1.210132
N6	N7	1.345515
N6	C14	1.442880
N6	C9	1.331518
N7	C10	1.308642
C8	C11	1.442095
C8	C9	1.399480
C8	C10	1.426393
C10	C13	1.485558
C11	C12	1.496359
C12	C17	1.390371
C12	C18	1.392305
C13	H30	1.090131
C13	H28	1.090351
C13	H29	1.089275
C14	H32	1.085555
C14	H31	1.088832
C14	H33	1.088972
C15	H35	1.093977
C15	C16	1.512855
C15	H34	1.088701
C16	C19	1.482481
C17	C20	1.386268
C18	C21	1.383131
C18	H36	1.082512
C19	C24	1.395578
C19	C23	1.395539
C20	H37	1.081529
C20	C22	1.385654
C21	H38	1.081110
C21	C22	1.385914
C23	H39	1.082285
C23	C25	1.384122
C24	H40	1.082531
C24	C26	1.385750
C25	C27	1.389384
C25	H41	1.082076
C26	C27	1.387978
C26	H42	1.081996
C27	H43	1.082440

Solvation input


CPCM Dielectric	-0.03684277Eh
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	-2027.44916498	Eh
Nuclear Repulsion	2846.16500276	Eh
Electronic Energy	-4873.61416773	Eh
One Electron Energy	-8439.11635509	Eh
Two Electron Energy	3565.50218736	Eh
Potential Energy	-4048.94139495	Eh
Kinetic Energy	2021.49222997	Eh
Virial Ratio	2.00294680
Dispersion correction	-0.028127701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18348	21.32783	-0.85565
y	1.20784	1.42660	2.63443
z	9.11888	-11.50438	-2.38549
μ [Debye]			9.29163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44916498	Eh
Final Single Point Energy	-2027.47729268
CPCM Dielectric	-0.03684277	Eh
Nuclear Repulsion	2846.16500276	Eh
Dispersion correction	-0.028127701	Eh

Report data

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