benzofenap_CONF82_gas

Title:	benzofenap_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377403
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_CONF82_gas
Cl	-0.652682	1.937114	-3.118089
Cl	-3.826009	3.959713	0.769277
O	3.228502	-1.574875	-0.249499
O	0.292909	-0.728336	-1.495312
O	1.531041	-1.539459	1.824400
N	4.049807	0.484407	0.159231
N	3.755462	1.798791	0.165597
C	1.943359	0.600772	-0.453629
C	3.012407	-0.267296	-0.209352
C	2.498469	1.888895	-0.177309
C	0.606110	0.285041	-0.902481
C	-0.469629	1.263065	-0.529621
C	1.868812	3.234732	-0.291186
C	2.182918	-2.514650	-0.233423
C	5.356701	0.025822	0.552095
C	-1.158600	2.016183	-1.465410
C	-2.202859	2.880646	-1.127272
C	-0.832427	1.364118	0.805958
C	1.269668	-2.352306	0.970801
C	0.088052	-3.241592	1.064278
C	-2.540066	2.934553	0.224790
C	-1.870268	2.191641	1.185590
C	-2.890828	3.688329	-2.183460
C	-0.299862	-4.096644	0.033974
C	-0.662250	-3.229458	2.238565
C	-2.153554	-4.910584	1.352511
C	-1.402764	-4.917687	0.179651
C	-1.763368	-4.052949	2.377859
C	-3.361344	-5.787730	1.488815
H	1.439871	3.396338	-1.280349
H	1.072122	3.380297	0.437912
H	2.627605	3.996332	-0.121584
H	1.611688	-2.478199	-1.160616
H	2.673167	-3.489738	-0.172004
H	5.288432	-0.684420	1.374570
H	5.880402	-0.445112	-0.279018
H	5.917536	0.896025	0.877063
H	-0.294541	0.788554	1.549048
H	-2.160808	2.266280	2.223854
H	-3.691510	4.296026	-1.774467
H	-2.185470	4.353253	-2.682873
H	-3.316985	3.040991	-2.950037
H	0.243259	-4.124454	-0.901171
H	-0.371754	-2.572060	3.046892
H	-1.689620	-5.572076	-0.634494
H	-2.330929	-4.031151	3.300082
H	-4.194901	-5.393718	0.904559
H	-3.164527	-6.797804	1.129232
H	-3.692576	-5.860560	2.523587

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	1.730189
Cl2	C21	1.732359
O3	C9	1.325923
O3	C14	1.405945
O4	C11	1.215103
O5	C19	1.207339
N6	C15	1.439658
N6	N7	1.346954
N6	C9	1.333083
N7	C10	1.306038
C8	C10	1.429602
C8	C11	1.445472
C8	C9	1.398598
C10	C13	1.490206
C11	C12	1.500923
C12	C18	1.387662
C12	C16	1.384763
C13	H32	1.088378
C13	H30	1.090207
C13	H31	1.089719
C14	H33	1.089642
C14	H34	1.093121
C14	C19	1.520045
C15	H37	1.085078
C15	H35	1.088839
C15	H36	1.089399
C16	C17	1.397179
C17	C21	1.394520
C17	C23	1.497059
C18	C22	1.380590
C18	H38	1.082949
C19	C20	1.481818
C20	C24	1.393958
C20	C25	1.393575
C21	C22	1.386969
C22	H39	1.080730
C23	H41	1.090444
C23	H40	1.085202
C23	H42	1.090090
C24	H43	1.081781
C24	C27	1.382652
C25	C28	1.382028
C25	H44	1.081643
C26	C29	1.498906
C26	C27	1.392601
C26	C28	1.392523
C27	H45	1.083210
C28	H46	1.083096
C29	H49	1.088932
C29	H47	1.091521
C29	H48	1.090085

Total SCF energy

	Value	Units
Total Energy	-2106.06734286	Eh
Nuclear Repulsion	3083.25180543	Eh
Electronic Energy	-5189.31914829	Eh
One Electron Energy	-9017.95352221	Eh
Two Electron Energy	3828.63437392	Eh
Potential Energy	-4205.84462702	Eh
Kinetic Energy	2099.77728415	Eh
Virial Ratio	2.00299558
Dispersion correction	-0.028085631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89911	-6.08389	-0.18478
y	-22.37511	20.86029	-1.51482
z	8.72208	-8.41903	0.30305
μ [Debye]			3.95466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06734286	Eh
Final Single Point Energy	-2106.0954285
Nuclear Repulsion	3083.25180543	Eh
Dispersion correction	-0.028085631	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License