pyrazoxyfen_CONF116_octanol

Title:	pyrazoxyfen_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376754
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_CONF116_octanol
Cl	0.466489	1.616344	-2.056523
Cl	4.101875	2.219336	1.811604
O	-0.562535	-1.667490	1.586448
O	0.789029	-1.386415	-2.709512
O	-2.740037	-0.575767	0.401409
N	-1.437992	-3.501100	0.581844
N	-1.475961	-4.198257	-0.568728
C	-0.202986	-2.353902	-0.827970
C	-0.700205	-2.396958	0.480948
C	-0.760055	-3.522084	-1.429807
C	0.668599	-1.413666	-1.497595
C	1.493875	-0.484376	-0.668257
C	-0.590364	-4.024920	-2.818247
C	-2.196643	-3.928896	1.732577
C	-0.726681	-0.262965	1.605951
C	-1.920838	0.216458	0.809825
C	1.504135	0.892564	-0.882255
C	2.322929	-1.006112	0.319765
C	-2.028169	1.670096	0.548018
C	2.294020	1.732416	-0.114414
C	3.141472	-0.190500	1.081657
C	3.110429	1.176250	0.857905
C	-1.173763	2.596271	1.147310
C	-2.998820	2.116717	-0.349746
C	-1.288172	3.945186	0.851434
C	-3.103186	3.462800	-0.651955
C	-2.246906	4.378997	-0.053350
H	-1.070824	-4.997357	-2.918418
H	-1.035981	-3.349873	-3.548913
H	0.461343	-4.137597	-3.082721
H	-2.922278	-3.169670	2.020826
H	-2.726407	-4.836294	1.459891
H	-1.545901	-4.143534	2.578503
H	-0.880386	-0.000153	2.656178
H	0.182250	0.243202	1.286087
H	2.335954	-2.074740	0.493404
H	2.270393	2.802116	-0.271560
H	3.785210	-0.616628	1.838565
H	-0.415356	2.285207	1.853853
H	-3.664305	1.407785	-0.824728
H	-0.623984	4.656865	1.323777
H	-3.850549	3.799578	-1.358274
H	-2.328110	5.431519	-0.292636

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	1.726115
Cl2	C22	1.726423
O3	C15	1.414219
O3	C9	1.331618
O4	C11	1.218191
O5	C16	1.210583
N6	C14	1.443173
N6	N7	1.345840
N6	C9	1.331780
N7	C10	1.308124
C8	C11	1.446410
C8	C9	1.400838
C8	C10	1.427299
C10	C13	1.486407
C11	C12	1.494143
C12	C17	1.393508
C12	C18	1.391304
C13	H30	1.090289
C13	H28	1.089270
C13	H29	1.090016
C14	H33	1.088635
C14	H31	1.089063
C14	H32	1.085532
C15	H35	1.088427
C15	H34	1.093468
C15	C16	1.513167
C16	C19	1.480921
C17	C20	1.385225
C18	H36	1.082722
C18	C21	1.384094
C19	C23	1.395335
C19	C24	1.395569
C20	H37	1.081439
C20	C22	1.386091
C21	C22	1.385292
C21	H38	1.081154
C23	C25	1.385714
C23	H39	1.082195
C24	C26	1.383532
C24	H40	1.082157
C25	C27	1.387803
C25	H41	1.082008
C26	C27	1.389590
C26	H42	1.082062
C27	H43	1.082430

Solvation input


CPCM Dielectric	-0.03786976Eh
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	-2027.44991103	Eh
Nuclear Repulsion	2852.03438535	Eh
Electronic Energy	-4879.48429638	Eh
One Electron Energy	-8451.11441023	Eh
Two Electron Energy	3571.63011385	Eh
Potential Energy	-4048.94128329	Eh
Kinetic Energy	2021.49137225	Eh
Virial Ratio	2.00294760
Dispersion correction	-0.028202305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.59090	17.91047	0.31957
y	-11.36352	13.01182	1.64830
z	3.79698	-0.84107	2.95591
μ [Debye]			8.64078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44991103	Eh
Final Single Point Energy	-2027.47811334
CPCM Dielectric	-0.03786976	Eh
Nuclear Repulsion	2852.03438535	Eh
Dispersion correction	-0.028202305	Eh

Report data

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