benzofenap_CONF160_octanol

Title:	benzofenap_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377378
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF160_octanol
Cl	-1.386018	-0.152507	-1.969474
Cl	-3.561925	2.661386	2.096420
O	2.064273	0.416925	1.558356
O	0.981960	1.651589	-2.648474
O	2.126209	-1.996569	0.325002
N	4.043723	0.555391	0.460287
N	4.616989	0.887357	-0.710648
C	2.379120	1.131652	-0.852979
C	2.717832	0.677804	0.428020
C	3.640355	1.218016	-1.515486
C	1.109195	1.483021	-1.448903
C	-0.066337	1.716574	-0.553980
C	3.932109	1.643898	-2.908656
C	0.917880	-0.410869	1.603076
C	4.840014	0.076482	1.563997
C	-1.281893	1.057258	-0.735361
C	-2.392473	1.301841	0.075143
C	0.041841	2.667682	0.450350
C	1.046313	-1.665285	0.763451
C	-0.185246	-2.435488	0.498311
C	-2.227843	2.279258	1.061274
C	-1.041622	2.963220	1.256045
C	-3.697784	0.584391	-0.067637
C	-1.383752	-2.177809	1.162640
C	-0.156914	-3.436065	-0.474411
C	-2.507756	-3.881693	-0.133463
C	-2.524804	-2.898928	0.853834
C	-1.302202	-4.141469	-0.787181
C	-3.752263	-4.625429	-0.505708
H	3.537888	2.638209	-3.119154
H	5.009556	1.665310	-3.068159
H	3.495069	0.962956	-3.638533
H	0.810190	-0.705119	2.650733
H	0.021726	0.148532	1.341507
H	5.873432	0.038716	1.233697
H	4.769409	0.743684	2.421257
H	4.528556	-0.923893	1.860593
H	0.977019	3.192422	0.597956
H	-0.959581	3.714214	2.029487
H	-4.010255	0.148941	0.881283
H	-4.484606	1.273167	-0.379847
H	-3.654530	-0.215968	-0.798668
H	-1.445402	-1.422200	1.935430
H	0.762932	-3.650387	-1.002959
H	-3.444872	-2.690789	1.386077
H	-1.264379	-4.905480	-1.554515
H	-3.542266	-5.669873	-0.736631
H	-4.495067	-4.594902	0.290522
H	-4.209395	-4.186661	-1.395546

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	C16	1.731302
Cl2	C21	1.731278
O3	C14	1.414730
O3	C9	1.331487
O4	C11	1.218021
O5	C19	1.211677
N6	C9	1.331921
N6	C15	1.442778
N6	N7	1.345334
N7	C10	1.308019
C8	C10	1.427266
C8	C11	1.446131
C8	C9	1.400594
C10	C13	1.485738
C11	C12	1.495764
C12	C18	1.387439
C12	C16	1.394695
C13	H30	1.090126
C13	H31	1.089400
C13	H32	1.089682
C14	H34	1.088320
C14	H33	1.093511
C14	C19	1.514934
C15	H36	1.088595
C15	H37	1.088910
C15	H35	1.085577
C16	C17	1.396469
C17	C21	1.398178
C17	C23	1.496315
C18	H38	1.082450
C18	C22	1.382165
C19	C20	1.476567
C20	C24	1.394327
C20	C25	1.395760
C21	C22	1.383062
C22	H39	1.081173
C23	H42	1.084828
C23	H41	1.091319
C23	H40	1.089818
C24	H43	1.082566
C24	C27	1.384693
C25	C28	1.380980
C25	H44	1.082319
C26	C27	1.393152
C26	C28	1.395776
C26	C29	1.496832
C27	H45	1.083111
C28	H46	1.083487
C29	H49	1.092382
C29	H47	1.090086
C29	H48	1.089345

Solvation input


CPCM Dielectric	-0.03812327Eh
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	-2106.09190407	Eh
Nuclear Repulsion	3225.30735260	Eh
Electronic Energy	-5331.39925666	Eh
One Electron Energy	-9301.75483215	Eh
Two Electron Energy	3970.35557548	Eh
Potential Energy	-4205.81112329	Eh
Kinetic Energy	2099.71921922	Eh
Virial Ratio	2.00303502
Dispersion correction	-0.032659011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99287	-7.05923	-2.06636
y	-17.39915	16.48517	-0.91398
z	1.19941	1.62679	2.82620
μ [Debye]			9.19717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09190407	Eh
Final Single Point Energy	-2106.12456308
CPCM Dielectric	-0.03812327	Eh
Nuclear Repulsion	3225.3073526	Eh
Dispersion correction	-0.032659011	Eh

Report data

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