benzofenap_CONF294_gas

Title:	benzofenap_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377420
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_CONF294_gas
Cl	0.713222	2.746168	-2.129177
Cl	-4.434373	1.197158	-1.616401
O	1.344747	-0.404211	-1.234537
O	0.993183	2.860889	1.814399
O	2.002893	-2.484490	0.389008
N	3.515843	0.066036	-0.661508
N	4.274838	0.874467	0.096430
C	2.092214	1.343313	0.416436
C	2.214359	0.298711	-0.500074
C	3.444126	1.634784	0.762586
C	0.941945	2.100842	0.870509
C	-0.382051	1.921094	0.181415
C	3.951991	2.658971	1.712488
C	0.320450	-1.118411	-0.588135
C	4.129762	-0.911921	-1.524321
C	-0.595178	2.136205	-1.176853
C	-1.837342	1.922783	-1.782594
C	-1.460996	1.552618	0.976391
C	0.825419	-2.238860	0.304188
C	-0.193378	-2.997629	1.071839
C	-2.869000	1.495976	-0.945247
C	-2.702565	1.321959	0.418387
C	-2.092258	2.149098	-3.240620
C	-1.561310	-2.758585	0.953116
C	0.236882	-3.994909	1.946568
C	-2.045320	-4.492400	2.564630
C	-2.471049	-3.500489	1.687091
C	-0.675689	-4.726582	2.679978
C	-3.027371	-5.271348	3.385769
H	5.040207	2.649884	1.709586
H	3.609231	3.657952	1.444509
H	3.600883	2.468937	2.725554
H	-0.325464	-0.460055	-0.003409
H	-0.298886	-1.537433	-1.384834
H	5.203374	-0.816343	-1.399673
H	3.819056	-1.916381	-1.249937
H	3.875117	-0.727413	-2.566881
H	-1.314312	1.427116	2.040924
H	-3.538075	1.019816	1.034021
H	-2.787221	2.977294	-3.385592
H	-1.182540	2.378096	-3.785212
H	-2.544491	1.268844	-3.696472
H	-1.941414	-1.993489	0.287765
H	1.295919	-4.190767	2.046775
H	-3.530019	-3.303151	1.575254
H	-0.321291	-5.496430	3.354607
H	-2.701551	-6.300978	3.529877
H	-3.140914	-4.826557	4.376442
H	-4.013484	-5.293199	2.924064

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	1.729418
Cl2	C21	1.729200
O3	C14	1.406094
O3	C9	1.337819
O4	C11	1.212941
O5	C19	1.205808
N6	C9	1.331938
N6	N7	1.343169
N6	C15	1.441438
N7	C10	1.308407
C8	C11	1.450225
C8	C9	1.395028
C8	C10	1.425637
C10	C13	1.486338
C11	C12	1.503371
C12	C16	1.391613
C12	C18	1.389922
C13	H31	1.089615
C13	H30	1.088258
C13	H32	1.088895
C14	C19	1.518763
C14	H34	1.092651
C14	H33	1.092036
C15	H37	1.088953
C15	H35	1.085041
C15	H36	1.086630
C16	C17	1.398371
C17	C23	1.497344
C17	C21	1.395576
C18	H38	1.081895
C18	C22	1.380603
C19	C20	1.484239
C20	C25	1.394576
C20	C24	1.393727
C21	C22	1.384731
C22	H39	1.080913
C23	H41	1.084715
C23	H40	1.090825
C23	H42	1.089570
C24	H43	1.082840
C24	C27	1.384473
C25	H44	1.081647
C25	C28	1.380587
C26	C29	1.498484
C26	C28	1.394287
C26	C27	1.391117
C27	H45	1.082990
C28	H46	1.083230
C29	H47	1.089525
C29	H48	1.091863
C29	H49	1.089067

Total SCF energy

	Value	Units
Total Energy	-2106.06465799	Eh
Nuclear Repulsion	3135.33866773	Eh
Electronic Energy	-5241.40332572	Eh
One Electron Energy	-9121.16551540	Eh
Two Electron Energy	3879.76218968	Eh
Potential Energy	-4205.84835528	Eh
Kinetic Energy	2099.78369729	Eh
Virial Ratio	2.00299124
Dispersion correction	-0.029043533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96760	-5.71695	-1.74935
y	-22.95994	21.12785	-1.83209
z	13.77535	-14.11763	-0.34228
μ [Debye]			6.49723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06465799	Eh
Final Single Point Energy	-2106.09370153
Nuclear Repulsion	3135.33866773	Eh
Dispersion correction	-0.029043533	Eh

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