benzofenap_CONF262_octanol

Title:	benzofenap_CONF262_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377358
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_CONF262_octanol
Cl	-0.597831	0.446003	-2.972839
Cl	-4.079377	0.554264	1.158778
O	1.992695	-0.327384	0.995833
O	1.234318	2.740714	-2.041006
O	0.910229	-2.291042	-1.399305
N	4.099080	0.629214	0.720992
N	4.718725	1.608251	0.039411
C	2.529362	1.583383	-0.485362
C	2.796839	0.570176	0.431738
C	3.799821	2.192719	-0.690797
C	1.278284	1.962991	-1.105052
C	-0.006684	1.441191	-0.538715
C	4.154859	3.337173	-1.568795
C	2.117609	-1.684487	0.539859
C	4.850305	-0.223932	1.609769
C	-0.978485	0.837372	-1.329660
C	-2.251997	0.509935	-0.854949
C	-0.310018	1.710105	0.789928
C	0.851068	-2.079620	-0.206777
C	-0.406580	-2.227249	0.553632
C	-2.512459	0.840517	0.475840
C	-1.559983	1.419712	1.299149
C	-3.264808	-0.129266	-1.750795
C	-1.545412	-2.689812	-0.109503
C	-0.502465	-1.935531	1.915369
C	-2.835757	-2.571854	1.930214
C	-2.734721	-2.864971	0.570376
C	-1.701526	-2.100572	2.586968
C	-4.119820	-2.774628	2.669978
H	3.995286	3.098806	-2.620458
H	3.555483	4.219366	-1.343474
H	5.204669	3.595040	-1.434990
H	2.969026	-1.801480	-0.132977
H	2.275432	-2.323599	1.410303
H	4.215529	-0.570036	2.421997
H	5.260326	-1.083676	1.080678
H	5.667383	0.355118	2.031295
H	0.425673	2.183924	1.426875
H	-1.795019	1.654565	2.328161
H	-3.624443	0.580382	-2.498509
H	-2.840468	-0.976224	-2.287482
H	-4.127811	-0.489761	-1.199355
H	-1.499484	-2.921358	-1.165443
H	0.347262	-1.567880	2.474846
H	-3.603784	-3.230046	0.036560
H	-1.755818	-1.856073	3.640989
H	-4.114532	-3.733630	3.193473
H	-4.276716	-2.001374	3.421582
H	-4.976631	-2.776366	1.997630

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	1.731504
Cl2	C21	1.733083
O3	C14	1.437096
O3	C9	1.330588
O4	C11	1.217701
O5	C19	1.212568
N6	N7	1.344257
N6	C9	1.335285
N6	C15	1.442956
N7	C10	1.311179
C8	C11	1.446829
C8	C10	1.423924
C8	C9	1.392553
C10	C13	1.485499
C11	C12	1.498051
C12	C18	1.389107
C12	C16	1.390895
C13	H30	1.090081
C13	H32	1.089266
C13	H31	1.090085
C14	H33	1.091470
C14	C19	1.522406
C14	H34	1.091350
C15	H36	1.089594
C15	H35	1.087402
C15	H37	1.086554
C16	C17	1.397998
C17	C21	1.395752
C17	C23	1.495628
C18	H38	1.082334
C18	C22	1.380596
C19	C20	1.477056
C20	C25	1.395930
C20	C24	1.396657
C21	C22	1.385826
C22	H39	1.081325
C23	H42	1.085733
C23	H41	1.088777
C23	H40	1.091794
C24	H43	1.082004
C24	C27	1.381076
C25	C28	1.384208
C25	H44	1.081766
C26	C29	1.495723
C26	C28	1.392807
C26	C27	1.394735
C27	H45	1.083287
C28	H46	1.083369
C29	H47	1.092593
C29	H48	1.089700
C29	H49	1.089119

Solvation input


CPCM Dielectric	-0.04006085Eh
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	-2106.08965984	Eh
Nuclear Repulsion	3273.11449430	Eh
Electronic Energy	-5379.20415414	Eh
One Electron Energy	-9397.97887808	Eh
Two Electron Energy	4018.77472394	Eh
Potential Energy	-4205.80291583	Eh
Kinetic Energy	2099.71325599	Eh
Virial Ratio	2.00303680
Dispersion correction	-0.035278576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72303	-7.95836	-0.23533
y	-10.39386	8.31740	-2.07646
z	14.35791	-10.74352	3.61439
μ [Debye]			10.61208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08965984	Eh
Final Single Point Energy	-2106.12493842
CPCM Dielectric	-0.04006085	Eh
Nuclear Repulsion	3273.1144943	Eh
Dispersion correction	-0.035278576	Eh

Report data

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