pyrazoxyfen_CONF170_octanol

Title:	pyrazoxyfen_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376741
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_CONF170_octanol
Cl	1.640271	0.500708	1.475195
Cl	6.679588	0.132457	-0.292331
O	-2.306765	-1.023594	-0.952276
O	0.314325	-0.027582	-2.176956
O	-4.410317	-0.051446	0.278491
N	-1.603587	-2.812157	0.297881
N	-0.489541	-3.432626	0.729884
C	0.071266	-1.613567	-0.470419
C	-1.319346	-1.732057	-0.425063
C	0.525204	-2.723961	0.297947
C	0.813533	-0.659769	-1.261117
C	2.270683	-0.470274	-0.976052
C	1.912416	-3.165483	0.604764
C	-2.911451	-3.322328	0.636370
C	-2.321537	0.380827	-0.771005
C	-3.625917	0.783394	-0.109464
C	2.744867	0.046478	0.223058
C	3.191298	-0.764010	-1.976269
C	-3.894003	2.236186	0.038797
C	4.098147	0.242831	0.445123
C	4.549536	-0.592938	-1.777055
C	4.988450	-0.092433	-0.561431
C	-5.130229	2.640740	0.546648
C	-2.952348	3.205250	-0.310537
C	-5.419535	3.985496	0.696256
C	-3.242876	4.551817	-0.154522
C	-4.476202	4.943720	0.345732
H	1.888713	-4.156666	1.056013
H	2.533915	-3.216981	-0.288923
H	2.406662	-2.495811	1.309264
H	-3.418797	-2.665401	1.340438
H	-3.525633	-3.436912	-0.253950
H	-2.776398	-4.296268	1.095898
H	-1.491115	0.720923	-0.144567
H	-2.228885	0.869088	-1.743127
H	2.841139	-1.152301	-2.924106
H	4.447802	0.653380	1.382400
H	5.251172	-0.841900	-2.561004
H	-5.871020	1.901495	0.821200
H	-1.982473	2.929336	-0.703937
H	-6.382139	4.288811	1.086597
H	-2.504830	5.295193	-0.425127
H	-4.703015	5.995535	0.464073

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	1.730406
Cl2	C22	1.727118
O3	C15	1.416148
O3	C9	1.324715
O4	C11	1.219684
O5	C16	1.209442
N6	C14	1.444077
N6	C9	1.330435
N6	N7	1.346368
N7	C10	1.310909
C8	C10	1.424577
C8	C9	1.396388
C8	C11	1.444263
C10	C13	1.487762
C11	C12	1.496815
C12	C18	1.390772
C12	C17	1.389154
C13	H30	1.090440
C13	H28	1.089326
C13	H29	1.089766
C14	H33	1.085341
C14	H31	1.088423
C14	H32	1.087667
C15	H34	1.094390
C15	H35	1.091790
C15	C16	1.516939
C16	C19	1.484741
C17	C20	1.385364
C18	C21	1.383388
C18	H36	1.082486
C19	C24	1.395648
C19	C23	1.396364
C20	H37	1.081340
C20	C22	1.384988
C21	C22	1.385963
C21	H38	1.081134
C23	H39	1.081958
C23	C25	1.383636
C24	H40	1.082381
C24	C26	1.386358
C25	C27	1.389582
C25	H41	1.082115
C26	C27	1.387420
C26	H42	1.081918
C27	H43	1.082480

Solvation input


CPCM Dielectric	-0.03341772Eh
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	-2027.45356646	Eh
Nuclear Repulsion	2661.46865294	Eh
Electronic Energy	-4688.92221940	Eh
One Electron Energy	-8070.06244425	Eh
Two Electron Energy	3381.14022486	Eh
Potential Energy	-4048.93820213	Eh
Kinetic Energy	2021.48463567	Eh
Virial Ratio	2.00295275
Dispersion correction	-0.023432802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62478	26.86140	0.23662
y	-0.91322	2.10395	1.19073
z	-0.56837	0.71593	0.14756
μ [Debye]			3.10848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45356646	Eh
Final Single Point Energy	-2027.47699926
CPCM Dielectric	-0.03341772	Eh
Nuclear Repulsion	2661.46865294	Eh
Dispersion correction	-0.023432802	Eh

Report data

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