benzofenap_CONF101_gas

Title:	benzofenap_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377461
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_CONF101_gas
Cl	0.469541	2.787748	-2.693985
Cl	-3.716842	5.354545	-0.418628
O	2.233706	-1.606121	-0.891884
O	-0.657174	-0.439002	-1.298229
O	2.242264	-2.631922	1.595973
N	3.267208	0.083881	0.240138
N	3.083146	1.321464	0.728810
C	1.171813	0.573927	-0.207929
C	2.163032	-0.412752	-0.310423
C	1.839076	1.635915	0.477634
C	-0.155462	0.537259	-0.773689
C	-0.996717	1.780250	-0.689457
C	1.334132	2.963141	0.929490
C	1.282504	-2.597777	-0.576929
C	4.548966	-0.564720	0.359640
C	-0.823038	2.855330	-1.544599
C	-1.633609	3.993361	-1.518218
C	-2.038925	1.823620	0.224610
C	1.417319	-3.098453	0.848515
C	0.494150	-4.178479	1.278250
C	-2.649582	3.998105	-0.563586
C	-2.857650	2.932264	0.298999
C	-1.392878	5.118612	-2.476007
C	-0.496383	-4.696667	0.446291
C	0.629245	-4.703657	2.562564
C	-1.192188	-6.241976	2.167996
C	-1.324686	-5.714056	0.887268
C	-0.200915	-5.718704	2.996299
C	-2.109737	-7.322597	2.654800
H	0.397349	2.883582	1.479071
H	2.077872	3.418124	1.580983
H	1.165795	3.641484	0.093393
H	0.268345	-2.239774	-0.767730
H	1.476639	-3.420335	-1.269229
H	4.445782	-1.516882	0.873095
H	4.998723	-0.728829	-0.618560
H	5.188015	0.094166	0.938145
H	-2.204021	0.986886	0.890603
H	-3.662562	2.971727	1.019095
H	-1.457813	4.769420	-3.506635
H	-2.111401	5.921778	-2.348462
H	-0.394486	5.536267	-2.343037
H	-0.641050	-4.312694	-0.555256
H	1.395264	-4.310797	3.217477
H	-2.086884	-6.103454	0.223619
H	-0.077789	-6.116087	3.996402
H	-1.633066	-7.942560	3.412886
H	-3.007806	-6.893914	3.103757
H	-2.432689	-7.973508	1.843220

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	1.731016
Cl2	C21	1.732047
O3	C14	1.409739
O3	C9	1.329369
O4	C11	1.216529
O5	C19	1.207012
N6	C15	1.441481
N6	C9	1.330025
N6	N7	1.343239
N7	C10	1.307547
C8	C11	1.443291
C8	C10	1.429355
C8	C9	1.402339
C10	C13	1.490192
C11	C12	1.503274
C12	C18	1.386938
C12	C16	1.384640
C13	H31	1.088394
C13	H30	1.089005
C13	H32	1.089745
C14	H34	1.092506
C14	H33	1.092286
C14	C19	1.516820
C15	H37	1.084980
C15	H35	1.086690
C15	H36	1.089077
C16	C17	1.397439
C17	C21	1.394111
C17	C23	1.497164
C18	C22	1.380194
C18	H38	1.082094
C19	C20	1.484375
C20	C25	1.394104
C20	C24	1.393496
C21	C22	1.386853
C22	H39	1.080731
C23	H42	1.090368
C23	H41	1.085181
C23	H40	1.090113
C24	H43	1.082340
C24	C27	1.384062
C25	H44	1.081682
C25	C28	1.381163
C26	C28	1.393744
C26	C29	1.498872
C26	C27	1.391589
C27	H45	1.083054
C28	H46	1.083180
C29	H49	1.089332
C29	H47	1.089157
C29	H48	1.091723

Total SCF energy

	Value	Units
Total Energy	-2106.06973893	Eh
Nuclear Repulsion	2993.42185377	Eh
Electronic Energy	-5099.49159270	Eh
One Electron Energy	-8838.05374252	Eh
Two Electron Energy	3738.56214983	Eh
Potential Energy	-4205.84716430	Eh
Kinetic Energy	2099.77742537	Eh
Virial Ratio	2.00299666
Dispersion correction	-0.026606721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02243	-6.46656	-0.44413
y	-31.28233	29.85555	-1.42678
z	14.93506	-14.53913	0.39593
μ [Debye]			3.92930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06973893	Eh
Final Single Point Energy	-2106.09634565
Nuclear Repulsion	2993.42185377	Eh
Dispersion correction	-0.026606721	Eh

Report data

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