pyrazoxyfen_CONF184_octanol

Title:	pyrazoxyfen_CONF184_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376737
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_CONF184_octanol
Cl	2.169893	-2.465543	-0.933651
Cl	3.806593	2.337394	-2.595453
O	-0.956435	-1.129081	-1.096673
O	1.362804	-0.843808	2.701347
O	-3.134266	-0.160692	0.180235
N	-1.684910	-2.928785	0.110968
N	-1.510294	-3.585484	1.272777
C	-0.135834	-1.801885	1.185892
C	-0.898166	-1.859898	0.016449
C	-0.603374	-2.917065	1.940082
C	0.978512	-0.955370	1.549574
C	1.701594	-0.188755	0.485465
C	-0.167617	-3.376093	3.283836
C	-2.649736	-3.388213	-0.858846
C	-1.129067	0.273018	-1.008342
C	-2.340719	0.673115	-0.193757
C	2.235768	-0.758664	-0.666452
C	1.884817	1.178865	0.684830
C	-2.507256	2.111105	0.128155
C	2.890106	0.010591	-1.616398
C	2.519997	1.970668	-0.253988
C	3.011069	1.373325	-1.404278
C	-3.567484	2.491669	0.953349
C	-1.634678	3.087173	-0.355397
C	-3.744241	3.820400	1.295703
C	-1.818417	4.418446	-0.015913
C	-2.868494	4.785630	0.813438
H	-0.663805	-4.313214	3.533215
H	0.909492	-3.541161	3.325905
H	-0.412825	-2.647098	4.056239
H	-2.167978	-3.637702	-1.802713
H	-3.118677	-4.282159	-0.459481
H	-3.415818	-2.635479	-1.035137
H	-0.234958	0.759548	-0.619361
H	-1.258263	0.622836	-2.035589
H	1.489687	1.640381	1.580622
H	3.306000	-0.450437	-2.501724
H	2.629769	3.033415	-0.088034
H	-4.251139	1.745382	1.336196
H	-0.806239	2.828543	-1.001843
H	-4.564304	4.105147	1.941670
H	-1.138053	5.168619	-0.396529
H	-3.006294	5.824604	1.083885

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	1.728922
Cl2	C22	1.726611
O3	C9	1.332865
O3	C15	1.415445
O4	C11	1.219306
O5	C16	1.210298
N6	C9	1.330571
N6	C14	1.443088
N6	N7	1.345936
N7	C10	1.309421
C8	C9	1.397180
C8	C11	1.445897
C8	C10	1.425140
C10	C13	1.485350
C11	C12	1.497623
C12	C18	1.394167
C12	C17	1.391780
C13	H29	1.090496
C13	H30	1.090031
C13	H28	1.089306
C14	H32	1.085605
C14	H33	1.088379
C14	H31	1.088678
C15	C16	1.513845
C15	H35	1.092841
C15	H34	1.089701
C16	C19	1.482962
C17	C20	1.386474
C18	C21	1.382673
C18	H36	1.082390
C19	C23	1.396373
C19	C24	1.395680
C20	H37	1.081350
C20	C22	1.384439
C21	H38	1.081213
C21	C22	1.386051
C23	C25	1.383465
C23	H39	1.082081
C24	C26	1.386109
C24	H40	1.082171
C25	H41	1.082062
C25	C27	1.389669
C26	H42	1.081907
C26	C27	1.387555
C27	H43	1.082404

Solvation input


CPCM Dielectric	-0.03607854Eh
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	-2027.45105410	Eh
Nuclear Repulsion	2799.28962287	Eh
Electronic Energy	-4826.74067696	Eh
One Electron Energy	-8345.34874288	Eh
Two Electron Energy	3518.60806591	Eh
Potential Energy	-4048.94255379	Eh
Kinetic Energy	2021.49149969	Eh
Virial Ratio	2.00294810
Dispersion correction	-0.026052526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.76364	23.22704	-0.53660
y	3.88588	-1.19999	2.68589
z	11.21686	-13.15884	-1.94198
μ [Debye]			8.53425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4510541	Eh
Final Single Point Energy	-2027.47710662
CPCM Dielectric	-0.03607854	Eh
Nuclear Repulsion	2799.28962287	Eh
Dispersion correction	-0.026052526	Eh

Report data

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