pyrazoxyfen_CONF175_octanol

Title:	pyrazoxyfen_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376740
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_CONF175_octanol
Cl	2.101281	-2.466541	-1.145233
Cl	3.812998	2.391709	-2.552012
O	-0.947291	-1.024716	-1.027563
O	1.572182	-1.095125	2.642302
O	-3.154656	-0.106859	0.229174
N	-1.704927	-2.869607	0.101394
N	-1.503960	-3.602919	1.211147
C	-0.058279	-1.876355	1.162936
C	-0.878482	-1.828888	0.033541
C	-0.537820	-3.015623	1.871666
C	1.114172	-1.105853	1.512862
C	1.803494	-0.288291	0.462255
C	-0.062810	-3.572286	3.164320
C	-2.711723	-3.250574	-0.859476
C	-1.085788	0.370117	-0.830525
C	-2.358657	0.742940	-0.100149
C	2.244224	-0.787139	-0.760010
C	2.054867	1.052208	0.750592
C	-2.576525	2.178206	0.205778
C	2.868354	0.029309	-1.690603
C	2.662340	1.890831	-0.165440
C	3.056440	1.366947	-1.386636
C	-3.729069	2.542136	0.905194
C	-1.668997	3.167741	-0.175484
C	-3.966582	3.868114	1.220153
C	-1.910491	4.495595	0.140371
C	-3.056893	4.846900	0.839052
H	1.006515	-3.784036	3.147141
H	-0.241845	-2.880890	3.988366
H	-0.588598	-4.500714	3.382144
H	-3.465127	-2.473961	-0.968133
H	-2.265889	-3.456184	-1.831207
H	-3.187296	-4.155877	-0.495793
H	-0.229225	0.788260	-0.300333
H	-1.090419	0.813442	-1.828420
H	1.735796	1.455997	1.702984
H	3.212189	-0.377653	-2.631692
H	2.826073	2.932905	0.072341
H	-4.440213	1.784298	1.206517
H	-0.765856	2.922590	-0.719443
H	-4.861253	4.140313	1.764680
H	-1.200936	5.255875	-0.157952
H	-3.242146	5.884080	1.087367

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	1.728936
Cl2	C22	1.726447
O3	C9	1.333180
O3	C15	1.415473
O4	C11	1.218820
O5	C16	1.210052
N6	C9	1.330681
N6	N7	1.345246
N6	C14	1.442929
N7	C10	1.309438
C8	C9	1.396610
C8	C11	1.445947
C8	C10	1.424847
C10	C13	1.485417
C11	C12	1.499116
C12	C18	1.394010
C12	C17	1.391770
C13	H28	1.090224
C13	H29	1.090474
C13	H30	1.088981
C14	H33	1.085361
C14	H32	1.088717
C14	H31	1.087452
C15	H35	1.091949
C15	C16	1.514147
C15	H34	1.090710
C16	C19	1.483592
C17	C20	1.386409
C18	C21	1.382544
C18	H36	1.082544
C19	C23	1.396419
C19	C24	1.395760
C20	H37	1.081429
C20	C22	1.384575
C21	H38	1.081326
C21	C22	1.386034
C23	C25	1.383412
C23	H39	1.082053
C24	C26	1.386102
C24	H40	1.082430
C25	H41	1.082145
C25	C27	1.389530
C26	H42	1.081892
C26	C27	1.387735
C27	H43	1.082461

Solvation input


CPCM Dielectric	-0.03567719Eh
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	-2027.45167352	Eh
Nuclear Repulsion	2784.74509412	Eh
Electronic Energy	-4812.19676764	Eh
One Electron Energy	-8316.21461016	Eh
Two Electron Energy	3504.01784252	Eh
Potential Energy	-4048.94491132	Eh
Kinetic Energy	2021.49323780	Eh
Virial Ratio	2.00294754
Dispersion correction	-0.025575172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.80365	23.21046	-0.59319
y	3.94334	-1.11207	2.83127
z	11.95815	-13.69450	-1.73635
μ [Debye]			8.57566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45167352	Eh
Final Single Point Energy	-2027.47724869
CPCM Dielectric	-0.03567719	Eh
Nuclear Repulsion	2784.74509412	Eh
Dispersion correction	-0.025575172	Eh

Report data

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