pyrazoxyfen_CONF14_octanol

Title:	pyrazoxyfen_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376751
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_CONF14_octanol
Cl	0.672791	0.385596	1.666627
Cl	5.707201	1.443231	0.207367
O	-2.773737	-1.812879	-0.894525
O	-0.219509	-0.230872	-2.165166
O	-2.710099	-0.191988	1.225850
N	-1.669624	-3.366522	0.320577
N	-0.450163	-3.754743	0.738644
C	-0.278890	-1.854498	-0.463563
C	-1.621608	-2.254214	-0.409156
C	0.393571	-2.856195	0.300817
C	0.304738	-0.755906	-1.195778
C	1.651705	-0.247413	-0.783348
C	1.844656	-3.017535	0.590380
C	-2.848033	-4.118157	0.677916
C	-2.996195	-0.434670	-1.109983
C	-2.805660	0.372634	0.159556
C	1.912441	0.305017	0.464919
C	2.671651	-0.241022	-1.730145
C	-2.737954	1.847570	0.039114
C	3.154753	0.832511	0.779749
C	3.926462	0.261083	-1.437287
C	4.152847	0.796112	-0.178825
C	-2.444563	2.600132	1.178181
C	-2.939323	2.501613	-1.176852
C	-2.342607	3.977502	1.098193
C	-2.845261	3.882303	-1.252175
C	-2.541378	4.620851	-0.117498
H	2.018963	-4.001535	1.024220
H	2.455897	-2.931427	-0.307525
H	2.205848	-2.276975	1.304622
H	-2.555950	-4.861367	1.413385
H	-3.601026	-3.466119	1.117097
H	-3.273291	-4.625987	-0.186839
H	-2.376722	-0.064740	-1.924793
H	-4.040025	-0.350804	-1.424015
H	2.485650	-0.653461	-2.713420
H	3.335332	1.268868	1.752562
H	4.709586	0.242456	-2.182519
H	-2.289340	2.105736	2.127855
H	-3.174463	1.950213	-2.077647
H	-2.105106	4.552266	1.983695
H	-3.003609	4.380359	-2.199570
H	-2.457550	5.698195	-0.180241

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	1.728389
Cl2	C22	1.727404
O3	C15	1.412576
O3	C9	1.325806
O4	C11	1.220741
O5	C16	1.210336
N6	N7	1.346321
N6	C9	1.331182
N6	C14	1.442669
N7	C10	1.308040
C8	C10	1.428243
C8	C11	1.443491
C8	C9	1.402007
C10	C13	1.488464
C11	C12	1.497659
C12	C18	1.391674
C12	C17	1.389724
C13	H28	1.089429
C13	H30	1.090427
C13	H29	1.089616
C14	H32	1.088592
C14	H31	1.085628
C14	H33	1.089283
C15	C16	1.516500
C15	H34	1.088352
C15	H35	1.093266
C16	C19	1.481393
C17	C20	1.385896
C18	C21	1.382905
C18	H36	1.082373
C19	C23	1.396389
C19	C24	1.395312
C20	H37	1.081379
C20	C22	1.384334
C21	C22	1.386085
C21	H38	1.081203
C23	H39	1.081851
C23	C25	1.383453
C24	C26	1.385939
C24	H40	1.082019
C25	C27	1.389717
C25	H41	1.082069
C26	C27	1.387548
C26	H42	1.081985
C27	H43	1.082420

Solvation input


CPCM Dielectric	-0.03168912Eh
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	-2027.45206868	Eh
Nuclear Repulsion	2798.14924554	Eh
Electronic Energy	-4825.60131422	Eh
One Electron Energy	-8344.76166030	Eh
Two Electron Energy	3519.16034608	Eh
Potential Energy	-4048.95554588	Eh
Kinetic Energy	2021.50347720	Eh
Virial Ratio	2.00294266
Dispersion correction	-0.026031306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.11838	19.41324	-0.70514
y	-5.40262	6.31892	0.91630
z	-4.69111	3.77335	-0.91776
μ [Debye]			3.75216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45206868	Eh
Final Single Point Energy	-2027.47809999
CPCM Dielectric	-0.03168912	Eh
Nuclear Repulsion	2798.14924554	Eh
Dispersion correction	-0.026031306	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License