benzofenap_CONF289_gas

Title:	benzofenap_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377425
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_CONF289_gas
Cl	-0.223140	0.928824	-2.596291
Cl	-4.225904	1.154275	1.027096
O	1.363356	-0.435447	0.156861
O	1.573011	3.815623	-0.765384
O	2.038121	-2.776707	2.332884
N	3.509661	-0.262950	-0.741088
N	4.337693	0.635429	-1.298675
C	2.386750	1.622014	-0.761391
C	2.337144	0.284033	-0.404530
C	3.685203	1.772938	-1.320494
C	1.358033	2.632946	-0.620172
C	-0.028990	2.192952	-0.234549
C	4.299743	2.995374	-1.898399
C	1.450068	-0.615671	1.573321
C	3.936042	-1.626272	-0.543991
C	-0.844967	1.441684	-1.067697
C	-2.161553	1.101123	-0.743880
C	-0.549480	2.634155	0.974166
C	1.171034	-2.087442	1.850850
C	-0.154077	-2.626177	1.474678
C	-2.622110	1.543112	0.495456
C	-1.834778	2.298052	1.351701
C	-2.995059	0.306238	-1.699709
C	-1.232128	-1.801234	1.164534
C	-0.338227	-4.009461	1.448787
C	-2.646521	-3.723907	0.794261
C	-2.463277	-2.346037	0.841472
C	-1.562747	-4.545718	1.104734
C	-3.965690	-4.312909	0.395829
H	5.287889	2.762528	-2.289884
H	3.689217	3.398747	-2.705688
H	4.392657	3.782918	-1.152085
H	2.446188	-0.373467	1.949419
H	0.729176	0.045270	2.065566
H	4.739891	-1.824742	-1.245795
H	4.299758	-1.792767	0.469931
H	3.113824	-2.310903	-0.738248
H	0.059119	3.249417	1.623782
H	-2.234337	2.632379	2.298602
H	-3.068239	0.814470	-2.661232
H	-2.546484	-0.670516	-1.884527
H	-4.003331	0.150071	-1.329329
H	-1.135271	-0.724207	1.180308
H	0.489279	-4.660625	1.696787
H	-3.295183	-1.685590	0.630630
H	-1.685351	-5.621883	1.080186
H	-3.963525	-4.583451	-0.662040
H	-4.189121	-5.218171	0.959667
H	-4.783662	-3.610731	0.550211

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	1.728090
Cl2	C21	1.733779
O3	C9	1.334569
O3	C14	1.430510
O4	C11	1.210796
O5	C19	1.208008
N6	C9	1.336884
N6	C15	1.441976
N6	N7	1.342991
N7	C10	1.311543
C8	C9	1.385642
C8	C11	1.449201
C8	C10	1.421743
C10	C13	1.485255
C11	C12	1.505368
C12	C18	1.388006
C12	C16	1.387212
C13	H32	1.088964
C13	H30	1.088076
C13	H31	1.089572
C14	C19	1.523480
C14	H33	1.091956
C14	H34	1.094913
C15	H36	1.089976
C15	H35	1.085400
C15	H37	1.087427
C16	C17	1.397941
C17	C21	1.394066
C17	C23	1.496724
C18	C22	1.381119
C18	H38	1.082100
C19	C20	1.479074
C20	C24	1.392449
C20	C25	1.395728
C21	C22	1.386716
C22	H39	1.080761
C23	H41	1.090608
C23	H40	1.090037
C23	H42	1.085441
C24	H43	1.081488
C24	C27	1.384524
C25	C28	1.380360
C25	H44	1.081797
C26	C27	1.390803
C26	C29	1.498625
C26	C28	1.395110
C27	H45	1.082918
C28	H46	1.083405
C29	H48	1.089649
C29	H49	1.089021
C29	H47	1.091918

Total SCF energy

	Value	Units
Total Energy	-2106.06171595	Eh
Nuclear Repulsion	3195.50458965	Eh
Electronic Energy	-5301.56630561	Eh
One Electron Energy	-9240.99074752	Eh
Two Electron Energy	3939.42444191	Eh
Potential Energy	-4205.85264973	Eh
Kinetic Energy	2099.79093377	Eh
Virial Ratio	2.00298638
Dispersion correction	-0.032220722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65432	-5.84799	-1.19367
y	-17.64190	16.30882	-1.33307
z	2.21504	-1.89143	0.32360
μ [Debye]			4.62205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06171595	Eh
Final Single Point Energy	-2106.09393668
Nuclear Repulsion	3195.50458965	Eh
Dispersion correction	-0.032220722	Eh

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