benzofenap_CONF285_gas

Title:	benzofenap_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377427
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_CONF285_gas
Cl	-1.013027	1.087667	-1.703024
Cl	-3.109945	5.986548	-0.778119
O	2.236162	-1.092560	1.272547
O	-0.079442	0.766142	1.984934
O	2.459141	-3.575025	0.401077
N	3.446814	0.155472	-0.225871
N	3.436341	1.329087	-0.881142
C	1.543765	1.109452	0.322913
C	2.352847	-0.011575	0.517602
C	2.300247	1.907912	-0.585056
C	0.300719	1.385042	1.010641
C	-0.542887	2.525303	0.517503
C	1.992819	3.242187	-1.171147
C	1.046178	-1.842222	1.221468
C	4.581118	-0.726063	-0.344318
C	-1.198644	2.491696	-0.703199
C	-2.014520	3.528140	-1.164368
C	-0.734514	3.627317	1.338689
C	1.359924	-3.265846	0.787463
C	0.246737	-4.246247	0.852484
C	-2.142350	4.627481	-0.316473
C	-1.519436	4.682983	0.921651
C	-2.696827	3.426698	-2.493488
C	-1.046858	-3.892208	1.232738
C	0.505064	-5.575347	0.521864
C	-1.795122	-6.172465	0.956337
C	-2.050419	-4.843624	1.281585
C	-0.500447	-6.520842	0.577443
C	-2.890495	-7.194538	0.987035
H	1.182257	3.186839	-1.898312
H	1.700413	3.968431	-0.413365
H	2.876332	3.617603	-1.683884
H	0.579128	-1.831797	2.208039
H	0.322166	-1.417102	0.518511
H	4.912383	-0.723883	-1.379166
H	5.400024	-0.388377	0.290007
H	4.293981	-1.733175	-0.057471
H	-0.255113	3.660309	2.307947
H	-1.656830	5.548054	1.554641
H	-3.353094	2.556774	-2.526301
H	-3.295141	4.305437	-2.711707
H	-1.968893	3.308169	-3.296528
H	-1.293475	-2.871509	1.496580
H	1.505042	-5.862865	0.226233
H	-3.048177	-4.547770	1.581740
H	-0.277713	-7.550378	0.324894
H	-3.449187	-7.191081	0.048934
H	-2.498041	-8.200824	1.127112
H	-3.602359	-6.997192	1.787891

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	1.733609
Cl2	C21	1.731017
O3	C14	1.407361
O3	C9	1.323664
O4	C11	1.215239
O5	C19	1.205472
N6	C9	1.333199
N6	N7	1.344196
N6	C15	1.441450
N7	C10	1.308975
C8	C9	1.396144
C8	C11	1.447095
C8	C10	1.426258
C10	C13	1.489397
C11	C12	1.501683
C12	C16	1.386095
C12	C18	1.387625
C13	H31	1.089571
C13	H30	1.090341
C13	H32	1.088316
C14	C19	1.521020
C14	H33	1.091589
C14	H34	1.095020
C15	H36	1.089499
C15	H37	1.085819
C15	H35	1.086578
C16	C17	1.397336
C17	C23	1.497462
C17	C21	1.394208
C18	H38	1.081839
C18	C22	1.380020
C19	C20	1.484789
C20	C25	1.393754
C20	C24	1.394032
C21	C22	1.387103
C22	H39	1.080695
C23	H42	1.090326
C23	H41	1.085256
C23	H40	1.090198
C24	C27	1.383732
C24	H43	1.082709
C25	H44	1.081675
C25	C28	1.381341
C26	C29	1.498472
C26	C28	1.393237
C26	C27	1.391683
C27	H45	1.083118
C28	H46	1.083206
C29	H48	1.089153
C29	H47	1.091871
C29	H49	1.089526

Total SCF energy

	Value	Units
Total Energy	-2106.06878640	Eh
Nuclear Repulsion	2987.92877712	Eh
Electronic Energy	-5093.99756352	Eh
One Electron Energy	-8826.65801397	Eh
Two Electron Energy	3732.66045046	Eh
Potential Energy	-4205.84534040	Eh
Kinetic Energy	2099.77655400	Eh
Virial Ratio	2.00299662
Dispersion correction	-0.026447781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.30871	-5.25507	-0.94636
y	-29.35293	28.57875	-0.77418
z	1.79734	-1.92137	-0.12403
μ [Debye]			3.12377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0687864	Eh
Final Single Point Energy	-2106.09523418
Nuclear Repulsion	2987.92877712	Eh
Dispersion correction	-0.026447781	Eh

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