benzofenap_CONF220_octanol

Title:	benzofenap_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377369
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_CONF220_octanol
Cl	0.589853	2.739615	-2.123724
Cl	-4.282880	0.415125	-1.860921
O	1.731664	-0.444988	-1.354435
O	0.775407	2.616086	1.808967
O	2.021946	-1.884259	0.946449
N	3.753172	0.297238	-0.641642
N	4.362036	1.189934	0.159500
C	2.124223	1.364171	0.372778
C	2.425780	0.357360	-0.550297
C	3.407488	1.827194	0.788435
C	0.863488	1.903509	0.822616
C	-0.398774	1.566827	0.092449
C	3.739823	2.901447	1.759458
C	0.673081	-1.269151	-0.904092
C	4.521887	-0.617826	-1.450119
C	-0.627954	1.879761	-1.241239
C	-1.817953	1.562174	-1.903843
C	-1.414687	0.951108	0.815097
C	0.918467	-1.905494	0.448055
C	-0.246937	-2.514175	1.123518
C	-2.781173	0.897086	-1.143483
C	-2.598802	0.601751	0.199454
C	-2.010663	1.932264	-3.340541
C	-1.435653	-2.792728	0.445855
C	-0.172087	-2.786561	2.488840
C	-2.461281	-3.563928	2.494945
C	-2.519421	-3.319775	1.122528
C	-1.268574	-3.294093	3.163507
C	-3.663055	-4.078383	3.223251
H	4.816876	3.063279	1.773596
H	3.258252	3.844831	1.500473
H	3.422506	2.645059	2.770415
H	-0.271576	-0.728902	-0.911605
H	0.584450	-2.065246	-1.649035
H	4.260473	-1.649811	-1.220971
H	4.365767	-0.435374	-2.512197
H	5.570795	-0.461485	-1.218283
H	-1.264632	0.716020	1.860737
H	-3.374467	0.098015	0.759471
H	-1.953244	3.013170	-3.474632
H	-1.237445	1.486729	-3.967287
H	-2.972361	1.605791	-3.724286
H	-1.529819	-2.610769	-0.617219
H	0.739951	-2.578540	3.033640
H	-3.431019	-3.535616	0.578257
H	-1.198131	-3.478952	4.228528
H	-4.439168	-3.312100	3.275424
H	-4.100533	-4.938022	2.714183
H	-3.422984	-4.374700	4.243264

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	1.732392
Cl2	C21	1.732665
O3	C14	1.415151
O3	C9	1.331239
O4	C11	1.220005
O5	C19	1.210997
N6	C9	1.331889
N6	N7	1.345158
N6	C15	1.442879
N7	C10	1.308748
C8	C11	1.443154
C8	C9	1.398811
C8	C10	1.426159
C10	C13	1.485716
C11	C12	1.496597
C12	C16	1.388947
C12	C18	1.390471
C13	H32	1.090165
C13	H30	1.089235
C13	H31	1.090393
C14	H33	1.088257
C14	C19	1.514413
C14	H34	1.093875
C15	H36	1.088886
C15	H37	1.085541
C15	H35	1.088962
C16	C17	1.398572
C17	C23	1.496063
C17	C21	1.395809
C18	H38	1.082195
C18	C22	1.379563
C19	C20	1.478144
C20	C25	1.394238
C20	C24	1.396376
C21	C22	1.387069
C22	H39	1.081215
C23	H40	1.090704
C23	H42	1.085683
C23	H41	1.090494
C24	H43	1.082637
C24	C27	1.382106
C25	H44	1.082540
C25	C28	1.383853
C26	C27	1.395177
C26	C28	1.393677
C26	C29	1.496447
C27	H45	1.083434
C28	H46	1.083238
C29	H48	1.090650
C29	H49	1.088974
C29	H47	1.091908

Solvation input


CPCM Dielectric	-0.03692356Eh
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	-2106.09139714	Eh
Nuclear Repulsion	3200.51919842	Eh
Electronic Energy	-5306.61059556	Eh
One Electron Energy	-9251.95156386	Eh
Two Electron Energy	3945.34096830	Eh
Potential Energy	-4205.80658900	Eh
Kinetic Energy	2099.71519186	Eh
Virial Ratio	2.00303670
Dispersion correction	-0.031478141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17480	-5.57884	-2.40404
y	-17.91702	15.23068	-2.68634
z	12.80057	-14.10488	-1.30431
μ [Debye]			9.74443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09139714	Eh
Final Single Point Energy	-2106.12287528
CPCM Dielectric	-0.03692356	Eh
Nuclear Repulsion	3200.51919842	Eh
Dispersion correction	-0.031478141	Eh

Report data

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