pyrazoxyfen_CONF247_octanol

Title:	pyrazoxyfen_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376715
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_CONF247_octanol
Cl	1.297281	-0.578750	-2.548699
Cl	4.100083	3.016081	0.247763
O	-0.712538	-0.145260	-0.008437
O	2.230722	-3.374912	0.100485
O	-2.068525	0.716709	2.999104
N	-2.051277	-2.010344	-0.352650
N	-1.965343	-3.343029	-0.515167
C	0.084464	-2.486820	-0.169854
C	-0.856271	-1.460430	-0.144500
C	-0.695336	-3.651724	-0.403717
C	1.519113	-2.395833	-0.035593
C	2.148365	-1.034298	-0.012698
C	-0.238435	-5.056438	-0.556471
C	-3.338425	-1.355804	-0.371417
C	-0.457442	0.365074	1.302641
C	-1.714068	0.996765	1.875448
C	2.090151	-0.140760	-1.075959
C	2.856471	-0.657498	1.123827
C	-2.470328	1.954240	1.033979
C	2.689065	1.106283	-1.008967
C	3.455764	0.586245	1.222685
C	3.360257	1.458254	0.150923
C	-1.879581	2.613684	-0.044668
C	-3.805015	2.214548	1.348831
C	-2.615134	3.518437	-0.793919
C	-4.541535	3.104548	0.586877
C	-3.946516	3.758917	-0.484898
H	0.214141	-5.433737	0.360850
H	-1.080933	-5.698320	-0.809964
H	0.508877	-5.148563	-1.345168
H	-4.023321	-1.974206	-0.944313
H	-3.730216	-1.233320	0.637828
H	-3.262506	-0.382980	-0.850011
H	-0.110958	-0.419048	1.977967
H	0.331652	1.117227	1.219327
H	2.923136	-1.341628	1.960225
H	2.640837	1.784783	-1.849681
H	3.987675	0.866229	2.121424
H	-0.841190	2.449463	-0.301150
H	-4.271712	1.706974	2.183320
H	-2.148136	4.033938	-1.622702
H	-5.579600	3.291184	0.828826
H	-4.521423	4.457636	-1.078921

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	1.729000
Cl2	C22	1.727294
O3	C15	1.429839
O3	C9	1.329979
O4	C11	1.217990
O5	C16	1.211063
N6	C9	1.331830
N6	N7	1.345305
N6	C14	1.444135
N7	C10	1.311728
C8	C11	1.443788
C8	C10	1.421190
C8	C9	1.392516
C10	C13	1.485030
C11	C12	1.500087
C12	C18	1.391072
C12	C17	1.390080
C13	H30	1.090415
C13	H28	1.090256
C13	H29	1.089070
C14	H33	1.086831
C14	H31	1.086146
C14	H32	1.089531
C15	H35	1.093318
C15	H34	1.091313
C15	C16	1.518634
C16	C19	1.482146
C17	C20	1.385028
C18	H36	1.082608
C18	C21	1.384132
C19	C23	1.395467
C19	C24	1.395809
C20	C22	1.385542
C20	H37	1.081429
C21	H38	1.081227
C21	C22	1.384989
C23	C25	1.385999
C23	H39	1.082131
C24	H40	1.082501
C24	C26	1.383884
C25	H41	1.081993
C25	C27	1.387769
C26	H42	1.082105
C26	C27	1.389586
C27	H43	1.082400

Solvation input


CPCM Dielectric	-0.03586486Eh
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	-2027.44953609	Eh
Nuclear Repulsion	2795.06721090	Eh
Electronic Energy	-4822.51674699	Eh
One Electron Energy	-8335.90049152	Eh
Two Electron Energy	3513.38374453	Eh
Potential Energy	-4048.95651480	Eh
Kinetic Energy	2021.50697870	Eh
Virial Ratio	2.00293967
Dispersion correction	-0.026830744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.27552	24.03322	-1.24230
y	-5.32951	7.73632	2.40681
z	5.43931	-5.77670	-0.33739
μ [Debye]			6.93770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44953609	Eh
Final Single Point Energy	-2027.47636684
CPCM Dielectric	-0.03586486	Eh
Nuclear Repulsion	2795.0672109	Eh
Dispersion correction	-0.026830744	Eh

Report data

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