benzofenap_CONF157_gas

Title:	benzofenap_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377451
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_CONF157_gas
Cl	-1.300098	-0.010058	-2.046200
Cl	-3.584676	2.468824	2.175709
O	2.045458	0.453258	1.531347
O	1.032922	1.977397	-2.604869
O	2.108417	-1.985529	0.314895
N	4.028041	0.499914	0.413172
N	4.614050	0.844288	-0.745159
C	2.394695	1.243749	-0.851557
C	2.711322	0.707731	0.399250
C	3.656400	1.281508	-1.519650
C	1.142264	1.684683	-1.434821
C	-0.050013	1.831580	-0.535631
C	3.962018	1.757308	-2.894410
C	0.903182	-0.366244	1.561304
C	4.792125	-0.144694	1.449214
C	-1.236772	1.145384	-0.766271
C	-2.370732	1.301865	0.037924
C	0.008443	2.719303	0.529260
C	1.036783	-1.642078	0.747787
C	-0.202637	-2.418098	0.508993
C	-2.254313	2.200728	1.099166
C	-1.088657	2.910332	1.345421
C	-3.620667	0.533067	-0.258441
C	-1.388070	-2.165976	1.194325
C	-0.181256	-3.437298	-0.441764
C	-2.512760	-3.918808	-0.030002
C	-2.522969	-2.915406	0.933530
C	-1.321444	-4.167396	-0.710571
C	-3.752658	-4.696952	-0.351570
H	5.033818	1.689289	-3.070337
H	3.443313	1.162950	-3.644573
H	3.647363	2.789691	-3.041114
H	0.763320	-0.635015	2.612315
H	0.012463	0.183201	1.257727
H	5.840763	-0.033002	1.193415
H	4.609386	0.317904	2.416525
H	4.545148	-1.204011	1.505363
H	0.924205	3.263071	0.720976
H	-1.043618	3.603742	2.173002
H	-3.430540	-0.540224	-0.234706
H	-4.413149	0.754670	0.449286
H	-3.987025	0.769424	-1.257735
H	-1.446966	-1.387946	1.945135
H	0.734810	-3.641094	-0.979421
H	-3.432542	-2.711881	1.485321
H	-1.289513	-4.946575	-1.462442
H	-3.532533	-5.751781	-0.513719
H	-4.491960	-4.627818	0.444853
H	-4.218278	-4.320673	-1.264478

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	1.725478
Cl2	C21	1.732249
O3	C9	1.337825
O3	C14	1.406156
O4	C11	1.211053
O5	C19	1.205717
N6	C9	1.333091
N6	C15	1.439697
N6	N7	1.343030
N7	C10	1.306940
C8	C9	1.397171
C8	C10	1.428171
C8	C11	1.450242
C10	C13	1.486524
C11	C12	1.500549
C12	C18	1.387610
C12	C16	1.390128
C13	H32	1.089194
C13	H30	1.088270
C13	H31	1.088605
C14	H33	1.093811
C14	C19	1.519017
C14	H34	1.089692
C15	H36	1.087695
C15	H37	1.089175
C15	H35	1.085150
C16	C17	1.398957
C17	C21	1.395616
C17	C23	1.497071
C18	H38	1.082155
C18	C22	1.380666
C19	C20	1.481685
C20	C24	1.392299
C20	C25	1.393974
C21	C22	1.386699
C22	H39	1.080618
C23	H40	1.090259
C23	H42	1.090262
C23	H41	1.085363
C24	H43	1.082827
C24	C27	1.384794
C25	C28	1.380337
C25	H44	1.081566
C26	C27	1.391156
C26	C28	1.394347
C26	C29	1.498753
C27	H45	1.083152
C28	H46	1.083259
C29	H49	1.091691
C29	H47	1.089684
C29	H48	1.088869

Total SCF energy

	Value	Units
Total Energy	-2106.06194155	Eh
Nuclear Repulsion	3221.47217567	Eh
Electronic Energy	-5327.53411722	Eh
One Electron Energy	-9293.58039119	Eh
Two Electron Energy	3966.04627397	Eh
Potential Energy	-4205.85317537	Eh
Kinetic Energy	2099.79123382	Eh
Virial Ratio	2.00298635
Dispersion correction	-0.032510023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81908	-6.18968	-1.37060
y	-18.31889	17.22080	-1.09809
z	0.92638	0.73145	1.65783
μ [Debye]			6.13872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06194155	Eh
Final Single Point Energy	-2106.09445158
Nuclear Repulsion	3221.47217567	Eh
Dispersion correction	-0.032510023	Eh

Report data

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