pyrazoxyfen_CONF158_octanol

Title:	pyrazoxyfen_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376745
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_CONF158_octanol
Cl	2.392026	-2.160430	-1.255412
Cl	2.962750	3.085573	-2.175289
O	-1.007446	-1.457965	-1.184394
O	1.572082	-1.374833	2.520333
O	-2.623035	-0.231618	0.650667
N	-1.677974	-3.245150	0.034825
N	-1.412374	-3.972281	1.135079
C	-0.017044	-2.203651	1.024929
C	-0.880044	-2.184927	-0.077720
C	-0.431979	-3.361373	1.749153
C	1.052598	-1.320100	1.417751
C	1.534963	-0.260589	0.476972
C	0.116655	-3.918934	3.012421
C	-2.758828	-3.609245	-0.849387
C	-1.165030	-0.053100	-1.210241
C	-1.994295	0.503818	-0.075909
C	2.151443	-0.528559	-0.738980
C	1.415441	1.066914	0.878356
C	-1.979848	1.974821	0.106609
C	2.607432	0.492186	-1.559045
C	1.843770	2.105357	0.071509
C	2.431730	1.803638	-1.146548
C	-2.428274	2.503431	1.317421
C	-1.507485	2.836335	-0.884122
C	-2.385077	3.869150	1.539444
C	-1.482869	4.204332	-0.665565
C	-1.913786	4.721315	0.548534
H	1.186845	-4.112826	2.936560
H	-0.030151	-3.240717	3.852925
H	-0.382271	-4.859124	3.244453
H	-2.391646	-3.860717	-1.843077
H	-3.251174	-4.479917	-0.427435
H	-3.482575	-2.799413	-0.928107
H	-0.199288	0.446986	-1.262037
H	-1.678785	0.164382	-2.151307
H	0.953184	1.295327	1.830194
H	3.089848	0.266147	-2.500252
H	1.717943	3.130792	0.389989
H	-2.790732	1.844790	2.095959
H	-1.157497	2.456276	-1.835279
H	-2.717425	4.270913	2.487507
H	-1.120510	4.865563	-1.441497
H	-1.881283	5.789032	0.723338

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	1.728463
Cl2	C22	1.727324
O3	C9	1.330200
O3	C15	1.413912
O4	C11	1.220060
O5	C16	1.209997
N6	N7	1.345296
N6	C14	1.443136
N6	C9	1.331702
N7	C10	1.308232
C8	C11	1.441910
C8	C9	1.400341
C8	C10	1.427232
C10	C13	1.485840
C11	C12	1.496765
C12	C17	1.389386
C12	C18	1.391998
C13	H28	1.090255
C13	H29	1.089944
C13	H30	1.089368
C14	H32	1.085596
C14	H31	1.088798
C14	H33	1.088960
C15	H35	1.094005
C15	C16	1.511472
C15	H34	1.088773
C16	C19	1.482353
C17	C20	1.386489
C18	C21	1.383052
C18	H36	1.082520
C19	C24	1.395307
C19	C23	1.395199
C20	H37	1.081522
C20	C22	1.385977
C21	H38	1.081101
C21	C22	1.385783
C23	H39	1.082269
C23	C25	1.384322
C24	C26	1.385564
C24	H40	1.082421
C25	C27	1.389317
C25	H41	1.081985
C26	C27	1.388163
C26	H42	1.081943
C27	H43	1.082420

Solvation input


CPCM Dielectric	-0.03675707Eh
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	-2027.44878166	Eh
Nuclear Repulsion	2850.94278630	Eh
Electronic Energy	-4878.39156795	Eh
One Electron Energy	-8448.64716571	Eh
Two Electron Energy	3570.25559776	Eh
Potential Energy	-4048.94107791	Eh
Kinetic Energy	2021.49229625	Eh
Virial Ratio	2.00294658
Dispersion correction	-0.028487473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41204	20.37021	-1.04184
y	0.15713	2.57792	2.73505
z	9.76793	-12.01511	-2.24718
μ [Debye]			9.37909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44878166	Eh
Final Single Point Energy	-2027.47726913
CPCM Dielectric	-0.03675707	Eh
Nuclear Repulsion	2850.9427863	Eh
Dispersion correction	-0.028487473	Eh

Report data

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