benzofenap_CONF12_gas

Title:	benzofenap_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377455
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_CONF12_gas
Cl	-0.909299	-0.028279	-0.862356
Cl	-3.768583	4.522381	-0.237234
O	3.209601	-1.140704	1.181154
O	0.809503	0.533959	2.404386
O	2.134354	-2.415587	-0.906700
N	3.860333	0.244129	-0.515515
N	3.503623	1.343971	-1.201366
C	1.966186	0.894152	0.386364
C	2.981804	-0.063663	0.434574
C	2.364638	1.738706	-0.693823
C	0.857121	1.044823	1.301667
C	-0.291590	1.912965	0.875727
C	1.704516	2.952848	-1.249126
C	2.123435	-2.004955	1.426966
C	5.012231	-0.525250	-0.910273
C	-1.183024	1.509909	-0.110788
C	-2.282075	2.282516	-0.491627
C	-0.516089	3.110733	1.534914
C	1.541866	-2.559107	0.134564
C	0.250710	-3.284093	0.205630
C	-2.439722	3.496056	0.179499
C	-1.581413	3.915785	1.180531
C	-3.260102	1.867684	-1.546944
C	-0.258754	-3.850980	-0.963836
C	-0.486482	-3.404759	1.380080
C	-2.210971	-4.638590	0.221738
C	-1.468376	-4.514183	-0.953107
C	-1.698920	-4.075675	1.384530
C	-3.519810	-5.368809	0.220846
H	0.748450	2.716025	-1.715597
H	1.512427	3.705338	-0.484872
H	2.350220	3.392576	-2.006615
H	2.525993	-2.835550	2.013249
H	1.368222	-1.511021	2.038514
H	5.694912	-0.666468	-0.074669
H	4.706746	-1.497657	-1.292388
H	5.518068	0.030368	-1.693134
H	0.155465	3.420192	2.324780
H	-1.752444	4.858024	1.681542
H	-3.290375	2.600339	-2.354061
H	-3.012954	0.903732	-1.979182
H	-4.267932	1.803839	-1.136004
H	0.301932	-3.758801	-1.884118
H	-0.139209	-2.965768	2.305992
H	-1.849725	-4.941674	-1.872791
H	-2.259954	-4.151407	2.307693
H	-4.066114	-5.220174	1.150851
H	-4.158591	-5.037290	-0.598149
H	-3.367970	-6.442523	0.096360

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	1.733725
Cl2	C21	1.729994
O3	C9	1.330147
O3	C14	1.409649
O4	C11	1.216240
O5	C19	1.206595
N6	N7	1.344353
N6	C15	1.440363
N6	C9	1.330120
N7	C10	1.307938
C8	C11	1.445858
C8	C10	1.427879
C8	C9	1.396859
C10	C13	1.489384
C11	C12	1.501543
C12	C16	1.389360
C12	C18	1.385487
C13	H32	1.088156
C13	H30	1.089836
C13	H31	1.089598
C14	H33	1.093466
C14	H34	1.090096
C14	C19	1.521713
C15	H37	1.085105
C15	H36	1.088535
C15	H35	1.088223
C16	C17	1.396379
C17	C23	1.497437
C17	C21	1.395687
C18	C22	1.381525
C18	H38	1.081960
C19	C20	1.482477
C20	C24	1.395910
C20	C25	1.391885
C21	C22	1.383811
C22	H39	1.080777
C23	H41	1.084949
C23	H40	1.090476
C23	H42	1.090261
C24	C27	1.379543
C24	H43	1.081566
C25	H44	1.081954
C25	C28	1.385696
C26	C29	1.498760
C26	C28	1.389660
C26	C27	1.395416
C27	H45	1.083510
C28	H46	1.082924
C29	H47	1.088784
C29	H48	1.090275
C29	H49	1.091519

Total SCF energy

	Value	Units
Total Energy	-2106.06845918	Eh
Nuclear Repulsion	3146.46358402	Eh
Electronic Energy	-5252.53204320	Eh
One Electron Energy	-9144.22525434	Eh
Two Electron Energy	3891.69321115	Eh
Potential Energy	-4205.85403751	Eh
Kinetic Energy	2099.78557833	Eh
Virial Ratio	2.00299215
Dispersion correction	-0.029586175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.19279	-3.95978	-0.76699
y	-20.79975	19.80009	-0.99966
z	-2.37004	2.50943	0.13940
μ [Debye]			3.22220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06845918	Eh
Final Single Point Energy	-2106.09804536
Nuclear Repulsion	3146.46358402	Eh
Dispersion correction	-0.029586175	Eh

Report data

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