pyrazoxyfen_CONF185_octanol

Title:	pyrazoxyfen_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376736
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_CONF185_octanol
Cl	2.351023	-2.255732	0.937658
Cl	4.024249	2.797740	1.403218
O	-0.740867	-0.995885	1.480276
O	0.822840	-1.324229	-2.700425
O	-3.072756	-0.165284	0.372243
N	-1.638734	-2.944899	0.708358
N	-1.671889	-3.771659	-0.352600
C	-0.345791	-2.004431	-0.796630
C	-0.873336	-1.878544	0.491165
C	-0.921943	-3.218563	-1.272240
C	0.652626	-1.230118	-1.496705
C	1.519865	-0.275631	-0.736165
C	-0.739098	-3.876866	-2.591262
C	-2.392747	-3.243232	1.901452
C	-0.935552	0.385222	1.239041
C	-2.229902	0.691855	0.514608
C	2.286815	-0.623172	0.371875
C	1.589997	1.037653	-1.198054
C	-2.407773	2.065470	-0.015311
C	3.064718	0.315086	1.033262
C	2.346526	1.994960	-0.548078
C	3.073653	1.620481	0.571233
C	-1.491656	3.087092	0.241978
C	-3.525262	2.336052	-0.807666
C	-1.688543	4.352710	-0.287826
C	-3.714915	3.598507	-1.341489
C	-2.796653	4.608818	-1.082913
H	-1.263526	-4.831402	-2.603567
H	-1.132476	-3.263914	-3.402619
H	0.312660	-4.064291	-2.809412
H	-1.736466	-3.351716	2.763339
H	-3.127060	-2.465720	2.105093
H	-2.910949	-4.182887	1.737496
H	-0.963118	0.857921	2.224227
H	-0.089365	0.814426	0.705088
H	1.011047	1.324440	-2.066642
H	3.661037	0.026110	1.887985
H	2.368306	3.013449	-0.910350
H	-0.619532	2.917726	0.859870
H	-4.242827	1.553480	-1.016273
H	-0.973537	5.137890	-0.080696
H	-4.578749	3.796462	-1.962429
H	-2.944686	5.595584	-1.502607

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	1.729013
Cl2	C22	1.726780
O3	C15	1.415469
O3	C9	1.332282
O4	C11	1.219332
O5	C16	1.210520
N6	C14	1.442571
N6	N7	1.345460
N6	C9	1.330459
N7	C10	1.309226
C8	C9	1.397343
C8	C10	1.425578
C8	C11	1.444473
C10	C13	1.485468
C11	C12	1.497187
C12	C18	1.393906
C12	C17	1.391672
C13	H30	1.090373
C13	H29	1.090301
C13	H28	1.089181
C14	H31	1.088725
C14	H32	1.088674
C14	H33	1.085526
C15	H35	1.088740
C15	H34	1.093067
C15	C16	1.514651
C16	C19	1.482994
C17	C20	1.386685
C18	C21	1.382477
C18	H36	1.082532
C19	C24	1.396361
C19	C23	1.396130
C20	H37	1.081506
C20	C22	1.384777
C21	H38	1.081219
C21	C22	1.386292
C23	C25	1.386090
C23	H39	1.082162
C24	C26	1.383737
C24	H40	1.082051
C25	H41	1.081963
C25	C27	1.387682
C26	C27	1.389530
C26	H42	1.082110
C27	H43	1.082480

Solvation input


CPCM Dielectric	-0.03608164Eh
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	-2027.45055898	Eh
Nuclear Repulsion	2812.62996170	Eh
Electronic Energy	-4840.08052068	Eh
One Electron Energy	-8372.02551592	Eh
Two Electron Energy	3531.94499524	Eh
Potential Energy	-4048.94346337	Eh
Kinetic Energy	2021.49290440	Eh
Virial Ratio	2.00294716
Dispersion correction	-0.026543090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78290	24.57541	-0.20750
y	1.73566	1.22271	2.95838
z	-6.98839	8.61747	1.62908
μ [Debye]			8.60050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.45055898	Eh
Final Single Point Energy	-2027.47710207
CPCM Dielectric	-0.03608164	Eh
Nuclear Repulsion	2812.6299617	Eh
Dispersion correction	-0.026543090	Eh

Report data

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