benzofenap_CONF377_octanol

Title:	benzofenap_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377333
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_CONF377_octanol
Cl	-0.344136	1.744126	-2.587159
Cl	-4.346995	3.150629	0.759596
O	0.249871	-0.475203	-0.167171
O	2.193990	3.475872	-0.193902
O	0.946956	-1.464456	3.023644
N	2.395860	-0.976732	-0.899962
N	3.567080	-0.386405	-1.198040
C	2.087250	1.165226	-0.519549
C	1.487408	-0.093921	-0.483520
C	3.409035	0.894415	-0.967863
C	1.512919	2.468111	-0.272335
C	0.032268	2.594089	-0.066130
C	4.522905	1.846510	-1.209839
C	-0.123887	-0.397998	1.209810
C	2.271154	-2.408346	-1.042239
C	-0.911589	2.271217	-1.035348
C	-2.285712	2.409523	-0.825669
C	-0.403651	3.116939	1.143816
C	0.326874	-1.621606	1.993518
C	-0.000216	-2.967467	1.480410
C	-2.665241	2.919751	0.418132
C	-1.752312	3.275349	1.395556
C	-3.312700	2.062226	-1.857393
C	-1.008564	-3.185365	0.541300
C	0.727045	-4.061334	1.952666
C	-0.541425	-5.559325	0.542108
C	-1.276246	-4.465788	0.087276
C	0.465562	-5.333913	1.481993
C	-0.842991	-6.943552	0.059096
H	5.385860	1.314820	-1.610008
H	4.240304	2.622263	-1.922403
H	4.828942	2.348573	-0.290673
H	0.293312	0.488127	1.688921
H	-1.212425	-0.316643	1.233809
H	1.234941	-2.683776	-1.214935
H	2.862418	-2.717857	-1.900062
H	2.637321	-2.922596	-0.154135
H	0.317336	3.386477	1.904842
H	-2.087573	3.675123	2.342675
H	-2.898544	1.477703	-2.673302
H	-4.124919	1.482214	-1.421038
H	-3.752998	2.963723	-2.288314
H	-1.603529	-2.366078	0.159032
H	1.518217	-3.913351	2.676944
H	-2.066044	-4.616446	-0.639118
H	1.053765	-6.167512	1.846931
H	-1.591862	-7.418703	0.697350
H	-1.240448	-6.939201	-0.955546
H	0.043051	-7.577643	0.076346

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	1.734343
Cl2	C21	1.731531
O3	C9	1.333023
O3	C14	1.428892
O4	C11	1.218849
O5	C19	1.212583
N6	N7	1.345025
N6	C15	1.444061
N6	C9	1.333441
N7	C10	1.310900
C8	C9	1.395192
C8	C10	1.421773
C8	C11	1.445157
C10	C13	1.485175
C11	C12	1.500239
C12	C18	1.388296
C12	C16	1.390862
C13	H31	1.090598
C13	H30	1.089734
C13	H32	1.091143
C14	H34	1.091838
C14	C19	1.521381
C14	H33	1.090330
C15	H35	1.086012
C15	H36	1.086853
C15	H37	1.089615
C16	C17	1.396892
C17	C23	1.496587
C17	C21	1.396931
C18	C22	1.381070
C18	H38	1.082420
C19	C20	1.477027
C20	C24	1.395053
C20	C25	1.395879
C21	C22	1.383924
C22	H39	1.081320
C23	H41	1.089275
C23	H42	1.091903
C23	H40	1.085772
C24	C27	1.384657
C24	H43	1.082286
C25	C28	1.381797
C25	H44	1.082788
C26	C27	1.393792
C26	C29	1.496772
C26	C28	1.395786
C27	H45	1.083571
C28	H46	1.083536
C29	H49	1.089697
C29	H48	1.089720
C29	H47	1.092678

Solvation input


CPCM Dielectric	-0.03610001Eh
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	-2106.09147606	Eh
Nuclear Repulsion	3126.74726045	Eh
Electronic Energy	-5232.83873651	Eh
One Electron Energy	-9103.63228265	Eh
Two Electron Energy	3870.79354614	Eh
Potential Energy	-4205.79596131	Eh
Kinetic Energy	2099.70448525	Eh
Virial Ratio	2.00304185
Dispersion correction	-0.029926874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13051	-12.28265	-2.15214
y	-32.95851	29.97150	-2.98700
z	0.40194	-0.79672	-0.39477
μ [Debye]			9.41144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09147606	Eh
Final Single Point Energy	-2106.12140293
CPCM Dielectric	-0.03610001	Eh
Nuclear Repulsion	3126.74726045	Eh
Dispersion correction	-0.029926874	Eh

Report data

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