benzofenap_CONF295_octanol

Title:	benzofenap_CONF295_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377345
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_CONF295_octanol
Cl	0.813221	2.809213	-2.066151
Cl	-4.400350	1.431053	-1.801902
O	1.240852	-0.451192	-1.229264
O	0.962914	2.714333	1.900633
O	1.960607	-2.429943	0.457972
N	3.428187	0.032517	-0.762284
N	4.214637	0.828094	-0.015545
C	2.048128	1.263001	0.423674
C	2.135429	0.245892	-0.529819
C	3.410762	1.558881	0.715906
C	0.907712	2.012365	0.905472
C	-0.396569	1.922322	0.171286
C	3.958725	2.559766	1.667676
C	0.225009	-1.164536	-0.548596
C	4.002675	-0.903324	-1.698827
C	-0.549402	2.195040	-1.186385
C	-1.771383	2.051415	-1.848479
C	-1.517086	1.561694	0.910665
C	0.767726	-2.240106	0.368126
C	-0.210980	-3.026882	1.150819
C	-2.850007	1.639952	-1.061837
C	-2.745063	1.407223	0.298313
C	-1.960203	2.324491	-3.307611
C	-1.585736	-2.801724	1.077700
C	0.259199	-4.027979	2.004386
C	-1.996602	-4.552832	2.694951
C	-2.461566	-3.556474	1.840642
C	-0.619778	-4.776134	2.761766
C	-2.942454	-5.380715	3.506984
H	3.585216	3.563042	1.460439
H	3.691151	2.323053	2.697809
H	5.045371	2.581815	1.597483
H	-0.420877	-0.496555	0.022847
H	-0.392545	-1.617897	-1.326496
H	3.694452	-0.674944	-2.717756
H	5.082491	-0.814254	-1.633245
H	3.717243	-1.924674	-1.459252
H	-1.420097	1.365600	1.970648
H	-3.609334	1.105266	0.873826
H	-2.638257	3.165207	-3.462695
H	-1.028114	2.557302	-3.812381
H	-2.395636	1.460407	-3.809979
H	-1.997810	-2.036413	0.432102
H	1.321800	-4.219889	2.078275
H	-3.525110	-3.362511	1.773307
H	-0.233861	-5.545606	3.419963
H	-2.565530	-5.540335	4.517729
H	-3.925161	-4.916526	3.580274
H	-3.077659	-6.367179	3.057699

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	1.734341
Cl2	C21	1.730577
O3	C14	1.415664
O3	C9	1.332448
O4	C11	1.219078
O5	C19	1.211229
N6	C9	1.330711
N6	N7	1.345015
N6	C15	1.443242
N7	C10	1.309689
C8	C11	1.447144
C8	C9	1.396883
C8	C10	1.424681
C10	C13	1.485901
C11	C12	1.499428
C12	C18	1.390069
C12	C16	1.393199
C13	H31	1.090322
C13	H32	1.089134
C13	H30	1.090421
C14	H34	1.091805
C14	C19	1.513860
C14	H33	1.090832
C15	H37	1.087209
C15	H36	1.085466
C15	H35	1.088749
C16	C17	1.397224
C17	C23	1.496426
C17	C21	1.396974
C18	H38	1.082323
C18	C22	1.380856
C19	C20	1.479693
C20	C25	1.397083
C20	C24	1.394990
C21	C22	1.383902
C22	H39	1.081368
C23	H41	1.085257
C23	H40	1.091152
C23	H42	1.090237
C24	H43	1.082729
C24	C27	1.385210
C25	H44	1.082317
C25	C28	1.380565
C26	C29	1.496470
C26	C28	1.396414
C26	C27	1.392395
C27	H45	1.083181
C28	H46	1.083625
C29	H47	1.090484
C29	H48	1.089291
C29	H49	1.092359

Solvation input


CPCM Dielectric	-0.03599165Eh
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	-2106.09384085	Eh
Nuclear Repulsion	3130.09458555	Eh
Electronic Energy	-5236.18842640	Eh
One Electron Energy	-9111.02664300	Eh
Two Electron Energy	3874.83821661	Eh
Potential Energy	-4205.80397207	Eh
Kinetic Energy	2099.71013122	Eh
Virial Ratio	2.00304028
Dispersion correction	-0.028886160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94362	-6.70081	-2.75718
y	-23.87658	21.42343	-2.45315
z	13.76918	-14.50745	-0.73827
μ [Debye]			9.56643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09384085	Eh
Final Single Point Energy	-2106.12272701
CPCM Dielectric	-0.03599165	Eh
Nuclear Repulsion	3130.09458555	Eh
Dispersion correction	-0.028886160	Eh

Report data

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