benzofenap_CONF176_gas

Title:	benzofenap_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377445
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_CONF176_gas
Cl	-0.467273	0.227684	-2.271516
Cl	-3.832359	1.278466	1.830192
O	2.226820	0.314190	1.496022
O	1.334193	3.124229	-1.906030
O	1.742436	-1.862203	-0.096825
N	4.061019	0.205228	0.150226
N	4.608215	0.684918	-0.977390
C	2.506811	1.472332	-0.738884
C	2.808622	0.627545	0.331718
C	3.698998	1.449146	-1.523291
C	1.335612	2.259767	-1.058079
C	0.052479	1.990055	-0.323279
C	3.975072	2.144741	-2.807765
C	1.011572	-0.384569	1.609357
C	4.791649	-0.719184	0.976858
C	-0.874472	1.092293	-0.832118
C	-2.110925	0.844624	-0.228865
C	-0.262590	2.689957	0.831211
C	0.841188	-1.531204	0.632219
C	-0.473462	-2.219376	0.628727
C	-2.361475	1.542099	0.952397
C	-1.461309	2.458172	1.479343
C	-3.085654	-0.099607	-0.858818
C	-0.716755	-3.186664	-0.344888
C	-1.471754	-1.943632	1.561470
C	-2.926121	-3.586155	0.551124
C	-1.925591	-3.855482	-0.381269
C	-2.677602	-2.621100	1.522944
C	-4.249022	-4.286897	0.483073
H	4.951619	1.841361	-3.180389
H	3.223127	1.904761	-3.558715
H	3.965063	3.226960	-2.687918
H	1.007670	-0.793665	2.624222
H	0.159305	0.292805	1.545142
H	4.832582	-0.376959	2.009286
H	4.337231	-1.708409	0.944133
H	5.800586	-0.775594	0.581531
H	0.439895	3.407277	1.234348
H	-1.703870	2.988600	2.389408
H	-3.400160	0.280293	-1.832048
H	-2.635608	-1.077573	-1.025080
H	-3.972485	-0.236562	-0.248919
H	0.049055	-3.407255	-1.076231
H	-1.330110	-1.195500	2.330828
H	-2.097224	-4.601619	-1.147636
H	-3.439714	-2.387191	2.255861
H	-4.705664	-4.382927	1.467253
H	-4.947564	-3.731618	-0.146346
H	-4.153752	-5.285256	0.057934

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	1.727781
Cl2	C21	1.733068
O3	C9	1.338764
O3	C14	1.406391
O4	C11	1.210916
O5	C19	1.205535
N6	C9	1.334087
N6	C15	1.439333
N6	N7	1.342030
N7	C10	1.307183
C8	C9	1.396762
C8	C10	1.427285
C8	C11	1.446944
C10	C13	1.486588
C11	C12	1.503032
C12	C18	1.386354
C12	C16	1.387131
C13	H32	1.088881
C13	H30	1.088362
C13	H31	1.089467
C14	H34	1.090559
C14	H33	1.094224
C14	C19	1.516114
C15	H35	1.088440
C15	H37	1.085090
C15	H36	1.089097
C16	C17	1.397881
C17	C21	1.394499
C17	C23	1.496165
C18	H38	1.081921
C18	C22	1.382290
C19	C20	1.483879
C20	C25	1.393783
C20	C24	1.393831
C21	C22	1.388222
C22	H39	1.080929
C23	H42	1.084990
C23	H41	1.089313
C23	H40	1.091061
C24	C27	1.382001
C24	H43	1.081660
C25	H44	1.082440
C25	C28	1.383661
C26	C28	1.391951
C26	C29	1.498578
C26	C27	1.393899
C27	H45	1.083281
C28	H46	1.082911
C29	H48	1.092000
C29	H49	1.089284
C29	H47	1.089199

Total SCF energy

	Value	Units
Total Energy	-2106.06092566	Eh
Nuclear Repulsion	3269.54448199	Eh
Electronic Energy	-5375.60540765	Eh
One Electron Energy	-9389.66046891	Eh
Two Electron Energy	4014.05506126	Eh
Potential Energy	-4205.84817579	Eh
Kinetic Energy	2099.78725012	Eh
Virial Ratio	2.00298777
Dispersion correction	-0.035133593	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.22938	-3.73968	-1.51030
y	-17.19003	15.65140	-1.53863
z	3.07980	-1.34649	1.73331
μ [Debye]			7.03153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06092566	Eh
Final Single Point Energy	-2106.09605925
Nuclear Repulsion	3269.54448199	Eh
Dispersion correction	-0.035133593	Eh

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