benzofenap_CONF156_gas

Title:	benzofenap_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377452
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_CONF156_gas
Cl	-1.350193	-0.069063	-1.966081
Cl	-3.604843	2.568171	2.173961
O	2.072635	0.444800	1.564291
O	0.983259	1.870314	-2.585874
O	2.133271	-1.989369	0.342287
N	4.040461	0.509329	0.420776
N	4.605282	0.843240	-0.751085
C	2.379084	1.208526	-0.832705
C	2.720856	0.698396	0.421991
C	3.630356	1.251671	-1.519673
C	1.112773	1.618550	-1.408337
C	-0.069346	1.788938	-0.499983
C	3.908782	1.704241	-2.908022
C	0.933854	-0.380399	1.605835
C	4.827879	-0.107399	1.456456
C	-1.266818	1.114957	-0.713700
C	-2.399985	1.313442	0.081782
C	0.002932	2.699576	0.544712
C	1.060925	-1.645085	0.772772
C	-0.181799	-2.407465	0.512384
C	-2.271865	2.239832	1.117722
C	-1.092971	2.930918	1.352452
C	-3.664166	0.563081	-0.201023
C	-1.370065	-2.158442	1.193747
C	-0.161434	-3.407428	-0.458623
C	-2.499845	-3.876484	-0.074233
C	-2.509158	-2.892347	0.909186
C	-1.305549	-4.122275	-0.750516
C	-3.744635	-4.636146	-0.420411
H	4.981315	1.673079	-3.089815
H	3.409808	1.069495	-3.638639
H	3.552037	2.718754	-3.079938
H	0.816623	-0.666618	2.655272
H	0.036471	0.172649	1.329276
H	4.566807	-1.159709	1.561430
H	5.868726	-0.023162	1.161363
H	4.685869	0.394556	2.411306
H	0.926989	3.233473	0.724187
H	-1.038067	3.644795	2.161913
H	-4.449873	0.805559	0.507426
H	-4.030522	0.796028	-1.201297
H	-3.492644	-0.512938	-0.167958
H	-1.427555	-1.394647	1.959158
H	0.757316	-3.608229	-0.992889
H	-3.421214	-2.693377	1.458655
H	-1.274893	-4.886237	-1.517939
H	-4.484511	-4.584567	0.376893
H	-4.206198	-4.229691	-1.322497
H	-3.532226	-5.687470	-0.613065

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	1.725489
Cl2	C21	1.732131
O3	C9	1.337666
O3	C14	1.406948
O4	C11	1.211096
O5	C19	1.205726
N6	C9	1.333081
N6	C15	1.439796
N6	N7	1.343048
N7	C10	1.306914
C8	C9	1.396890
C8	C10	1.428099
C8	C11	1.450178
C10	C13	1.486558
C11	C12	1.500515
C12	C18	1.387758
C12	C16	1.390635
C13	H32	1.089063
C13	H30	1.088277
C13	H31	1.088889
C14	H33	1.094067
C14	C19	1.519728
C14	H34	1.089790
C15	H37	1.088055
C15	H35	1.089282
C15	H36	1.085144
C16	C17	1.398662
C17	C21	1.395631
C17	C23	1.497055
C18	H38	1.082192
C18	C22	1.380930
C19	C20	1.481009
C20	C24	1.392208
C20	C25	1.393985
C21	C22	1.386539
C22	H39	1.080677
C23	H42	1.090105
C23	H41	1.090426
C23	H40	1.085371
C24	H43	1.082840
C24	C27	1.384603
C25	C28	1.380292
C25	H44	1.081602
C26	C27	1.391303
C26	C28	1.394315
C26	C29	1.498809
C27	H45	1.083213
C28	H46	1.083289
C29	H48	1.091790
C29	H49	1.089732
C29	H47	1.088931

Total SCF energy

	Value	Units
Total Energy	-2106.06168149	Eh
Nuclear Repulsion	3224.39092631	Eh
Electronic Energy	-5330.45260780	Eh
One Electron Energy	-9299.45901968	Eh
Two Electron Energy	3969.00641187	Eh
Potential Energy	-4205.85297461	Eh
Kinetic Energy	2099.79129311	Eh
Virial Ratio	2.00298620
Dispersion correction	-0.032596928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01047	-6.35372	-1.34326
y	-18.09043	17.03735	-1.05308
z	0.54623	1.09963	1.64586
μ [Debye]			6.02689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06168149	Eh
Final Single Point Energy	-2106.09427842
Nuclear Repulsion	3224.39092631	Eh
Dispersion correction	-0.032596928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License