pyrazoxyfen_CONF240_octanol

Title:	pyrazoxyfen_CONF240_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376720
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_CONF240_octanol
Cl	1.518180	-0.960060	-2.524783
Cl	4.472752	2.814481	-0.152439
O	-0.631523	0.048069	-0.150629
O	2.048392	-3.342454	0.588628
O	-1.791118	0.960691	2.958221
N	-2.059859	-1.759988	-0.432935
N	-2.059367	-3.105548	-0.433547
C	0.007406	-2.347045	0.022826
C	-0.852667	-1.265182	-0.162420
C	-0.834512	-3.478831	-0.151810
C	1.433865	-2.345197	0.253325
C	2.181724	-1.054219	0.104024
C	-0.477264	-4.918599	-0.083234
C	-3.289587	-1.043458	-0.677878
C	-0.355641	0.660523	1.109846
C	-1.616185	1.183056	1.780057
C	2.263335	-0.347221	-1.089741
C	2.861233	-0.555561	1.211029
C	-2.589810	1.969606	0.987780
C	2.970421	0.840486	-1.181862
C	3.564028	0.635145	1.151721
C	3.605285	1.324253	-0.049698
C	-2.231511	2.621275	-0.192606
C	-3.900129	2.074274	1.458149
C	-3.170436	3.368897	-0.886647
C	-4.839448	2.805055	0.752355
C	-4.475070	3.455369	-0.420488
H	-1.338134	-5.529976	-0.350554
H	0.338412	-5.162432	-0.764525
H	-0.156088	-5.203940	0.918951
H	-3.902755	-1.641666	-1.346351
H	-3.835402	-0.875211	0.249835
H	-3.084340	-0.088858	-1.153546
H	0.132865	-0.032969	1.795680
H	0.330854	1.488609	0.917358
H	2.819316	-1.097106	2.147664
H	3.029794	1.373195	-2.121125
H	4.069664	1.014847	2.028806
H	-1.219591	2.573596	-0.573009
H	-4.189683	1.569577	2.371012
H	-2.882676	3.882886	-1.794441
H	-5.856428	2.870326	1.116490
H	-5.208534	4.031696	-0.969638

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	1.729212
Cl2	C22	1.727378
O3	C15	1.428288
O3	C9	1.331793
O4	C11	1.218439
O5	C16	1.211659
N6	N7	1.345560
N6	C14	1.444176
N6	C9	1.332413
N7	C10	1.311101
C8	C10	1.421360
C8	C11	1.444963
C8	C9	1.394442
C10	C13	1.485012
C11	C12	1.499403
C12	C17	1.389813
C12	C18	1.391349
C13	H29	1.090385
C13	H30	1.090389
C13	H28	1.089192
C14	H33	1.086116
C14	H31	1.086593
C14	H32	1.089437
C15	H35	1.092728
C15	H34	1.090843
C15	C16	1.520261
C16	C19	1.481320
C17	C20	1.385318
C18	H36	1.082734
C18	C21	1.383914
C19	C23	1.395121
C19	C24	1.396115
C20	H37	1.081443
C20	C22	1.385236
C21	H38	1.081258
C21	C22	1.385633
C23	C25	1.386439
C23	H39	1.082110
C24	H40	1.082534
C24	C26	1.383657
C25	H41	1.082165
C25	C27	1.388111
C26	H42	1.082175
C26	C27	1.389691
C27	H43	1.082445

Solvation input


CPCM Dielectric	-0.03594362Eh
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	-2027.44949260	Eh
Nuclear Repulsion	2785.61929539	Eh
Electronic Energy	-4813.06878799	Eh
One Electron Energy	-8317.09843006	Eh
Two Electron Energy	3504.02964207	Eh
Potential Energy	-4048.93825237	Eh
Kinetic Energy	2021.48875976	Eh
Virial Ratio	2.00294868
Dispersion correction	-0.026769108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.05038	26.63815	-1.41223
y	-3.40192	5.94321	2.54129
z	6.04958	-6.79183	-0.74224
μ [Debye]			7.62686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4494926	Eh
Final Single Point Energy	-2027.47626171
CPCM Dielectric	-0.03594362	Eh
Nuclear Repulsion	2785.61929539	Eh
Dispersion correction	-0.026769108	Eh

Report data

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