benzofenap_CONF326_gas

Title:	benzofenap_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377410
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_CONF326_gas
Cl	-2.002895	0.495464	-0.303140
Cl	-3.000734	5.774550	-0.927641
O	2.347294	-1.567484	-0.985181
O	1.043565	0.748786	-2.477170
O	1.378821	-4.488778	-2.151178
N	2.440453	-0.781929	1.172884
N	2.035269	0.238512	1.948515
C	1.276553	0.527690	-0.153787
C	2.022272	-0.649499	-0.087229
C	1.320859	1.024176	1.181816
C	0.737650	1.116794	-1.362287
C	-0.214283	2.268889	-1.220881
C	0.718455	2.255243	1.764341
C	1.325606	-2.140761	-1.802904
C	3.257601	-1.830723	1.727724
C	-1.510275	2.100129	-0.752485
C	-2.419687	3.153304	-0.648117
C	0.189762	3.529183	-1.631601
C	1.151295	-3.592996	-1.377174
C	0.741980	-3.858118	0.027194
C	-1.948205	4.407537	-1.040236
C	-0.668777	4.606701	-1.529237
C	-3.825215	2.991839	-0.157939
C	1.067045	-5.089984	0.596506
C	0.035987	-2.934648	0.794176
C	0.030092	-4.443841	2.681833
C	0.726826	-5.370027	1.905082
C	-0.314877	-3.228361	2.101935
C	-0.357411	-4.767142	4.093415
H	1.001315	3.151732	1.213422
H	-0.370668	2.209316	1.769422
H	1.056110	2.365186	2.793040
H	0.383095	-1.595690	-1.724308
H	1.656793	-2.099147	-2.838256
H	3.011368	-2.784293	1.268355
H	4.317226	-1.623967	1.579171
H	3.049492	-1.885465	2.791648
H	1.187880	3.668372	-2.025104
H	-0.353047	5.594495	-1.833439
H	-4.537578	3.308017	-0.920320
H	-4.053642	1.964709	0.106337
H	-4.001454	3.612837	0.720706
H	1.603987	-5.821488	0.007120
H	-0.266617	-1.978876	0.384958
H	1.004376	-6.325237	2.334613
H	-0.864152	-2.494691	2.678597
H	0.455256	-5.256612	4.630097
H	-0.634959	-3.873175	4.649884
H	-1.212407	-5.445539	4.115507

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	1.737681
Cl2	C21	1.728936
O3	C9	1.324633
O3	C14	1.428693
O4	C11	1.213251
O5	C19	1.205519
N6	C9	1.334278
N6	N7	1.344276
N6	C15	1.440676
N7	C10	1.309762
C8	C9	1.395099
C8	C11	1.448424
C8	C10	1.425586
C10	C13	1.489212
C11	C12	1.501165
C12	C16	1.388334
C12	C18	1.385743
C13	H30	1.089594
C13	H32	1.088265
C13	H31	1.090103
C14	C19	1.523357
C14	H34	1.087828
C14	H33	1.091607
C15	H36	1.089780
C15	H35	1.086714
C15	H37	1.085468
C16	C17	1.395385
C17	C23	1.497282
C17	C21	1.396121
C18	C22	1.381525
C18	H38	1.081877
C19	C20	1.486633
C20	C24	1.395449
C20	C25	1.392654
C21	C22	1.384097
C22	H39	1.080723
C23	H42	1.090282
C23	H40	1.090254
C23	H41	1.084904
C24	C27	1.380777
C24	H43	1.082026
C25	H44	1.082834
C25	C28	1.385499
C26	C29	1.499082
C26	C28	1.390208
C26	C27	1.395206
C27	H45	1.083493
C28	H46	1.082827
C29	H47	1.089971
C29	H48	1.088975
C29	H49	1.091663

Total SCF energy

	Value	Units
Total Energy	-2106.06322361	Eh
Nuclear Repulsion	3116.83274440	Eh
Electronic Energy	-5222.89596801	Eh
One Electron Energy	-9083.72124482	Eh
Two Electron Energy	3860.82527681	Eh
Potential Energy	-4205.84313278	Eh
Kinetic Energy	2099.77990916	Eh
Virial Ratio	2.00299237
Dispersion correction	-0.031273580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.93540	-9.29654	-0.36114
y	-22.67794	22.79191	0.11398
z	22.18800	-20.43903	1.74896
μ [Debye]			4.54853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06322361	Eh
Final Single Point Energy	-2106.09449719
Nuclear Repulsion	3116.8327444	Eh
Dispersion correction	-0.031273580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License