pyrazoxyfen_CONF256_octanol

Title:	pyrazoxyfen_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376714
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_CONF256_octanol
Cl	2.953746	-0.862284	-2.976480
Cl	6.289288	0.640164	0.922812
O	-2.420937	-1.083176	-0.509994
O	0.235914	0.014242	-1.721924
O	-4.529501	-0.031257	0.630068
N	-1.687793	-3.002011	0.493525
N	-0.566902	-3.686222	0.793271
C	-0.026235	-1.722566	-0.167105
C	-1.417186	-1.842433	-0.102452
C	0.439408	-2.929531	0.430609
C	0.718264	-0.685930	-0.848776
C	2.132457	-0.449349	-0.422985
C	1.834871	-3.414613	0.608490
C	-2.986355	-3.574688	0.755222
C	-2.374361	0.316407	-0.312680
C	-3.695396	0.769896	0.276340
C	3.193815	-0.428026	-1.321707
C	2.391476	-0.141856	0.908379
C	-3.915257	2.233398	0.389094
C	4.477970	-0.106409	-0.915069
C	3.661125	0.202995	1.338251
C	4.693391	0.217936	0.414737
C	-2.906125	3.157470	0.113368
C	-5.174977	2.695421	0.775330
C	-3.154932	4.516943	0.217465
C	-5.422282	4.053498	0.872000
C	-4.412808	4.966630	0.592603
H	2.362597	-2.866938	1.390132
H	1.824746	-4.467259	0.888678
H	2.416212	-3.314202	-0.308132
H	-2.893098	-4.265975	1.587681
H	-3.695175	-2.795700	1.022974
H	-3.360295	-4.112804	-0.115518
H	-1.570074	0.606504	0.370801
H	-2.202140	0.815681	-1.267989
H	1.579102	-0.158313	1.624395
H	5.295064	-0.107997	-1.623565
H	3.837056	0.453999	2.375019
H	-1.916095	2.836488	-0.184086
H	-5.967647	1.991063	0.990943
H	-2.365329	5.224817	0.002930
H	-6.404038	4.402598	1.164035
H	-4.607599	6.028771	0.667316

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	1.727567
Cl2	C22	1.727224
O3	C15	1.414190
O3	C9	1.322905
O4	C11	1.218725
O5	C16	1.209422
N6	C14	1.443159
N6	N7	1.346993
N6	C9	1.331555
N7	C10	1.310254
C8	C10	1.425079
C8	C11	1.446917
C8	C9	1.397603
C10	C13	1.488040
C11	C12	1.495731
C12	C18	1.390745
C12	C17	1.390912
C13	H28	1.090599
C13	H29	1.089344
C13	H30	1.090062
C14	H31	1.086077
C14	H32	1.086710
C14	H33	1.089765
C15	H34	1.094614
C15	H35	1.091581
C15	C16	1.515827
C16	C19	1.484214
C17	C20	1.384863
C18	C21	1.384096
C18	H36	1.083006
C19	C23	1.395808
C19	C24	1.396259
C20	C22	1.385637
C20	H37	1.081486
C21	H38	1.081130
C21	C22	1.385162
C23	H39	1.082436
C23	C25	1.385968
C24	H40	1.082097
C24	C26	1.383791
C25	C27	1.387515
C25	H41	1.081935
C26	C27	1.389572
C26	H42	1.082128
C27	H43	1.082437

Solvation input


CPCM Dielectric	-0.03516947Eh
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	-2027.45344934	Eh
Nuclear Repulsion	2623.73225219	Eh
Electronic Energy	-4651.18570153	Eh
One Electron Energy	-7994.35378068	Eh
Two Electron Energy	3343.16807914	Eh
Potential Energy	-4048.93633762	Eh
Kinetic Energy	2021.48288828	Eh
Virial Ratio	2.00295356
Dispersion correction	-0.022378039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.93446	29.86765	-0.06681
y	1.25979	0.22005	1.47984
z	11.66989	-10.27715	1.39274
μ [Debye]			5.16813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45344934	Eh
Final Single Point Energy	-2027.47582738
CPCM Dielectric	-0.03516947	Eh
Nuclear Repulsion	2623.73225219	Eh
Dispersion correction	-0.022378039	Eh

Report data

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