benzofenap_CONF104_gas

Title:	benzofenap_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377459
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_CONF104_gas
Cl	0.485517	2.783327	-2.683118
Cl	-3.629526	5.479425	-0.428409
O	2.140958	-1.614783	-0.899505
O	-0.734937	-0.415306	-1.266443
O	2.260550	-2.710194	1.557166
N	3.209023	0.054856	0.238098
N	3.043134	1.291564	0.734912
C	1.116746	0.572982	-0.192333
C	2.094718	-0.425231	-0.307336
C	1.800939	1.622428	0.494999
C	-0.211984	0.557423	-0.756387
C	-1.023175	1.820985	-0.687175
C	1.312726	2.950260	0.963593
C	1.188768	-2.598222	-0.561115
C	4.492234	-0.596557	0.321044
C	-0.811883	2.889658	-1.542254
C	-1.588066	4.051725	-1.521469
C	-2.071716	1.894836	0.217634
C	1.397284	-3.149411	0.836950
C	0.499484	-4.247812	1.273628
C	-2.608574	4.087977	-0.572263
C	-2.856511	3.028050	0.287022
C	-1.307046	5.169495	-2.477438
C	-0.552598	-4.714427	0.490636
C	0.721167	-4.840678	2.517505
C	-1.139951	-6.343330	2.175366
C	-1.359776	-5.747589	0.938951
C	-0.085384	-5.870063	2.956860
C	-2.005661	-7.463604	2.667856
H	2.061466	3.387523	1.621487
H	1.153231	3.641683	0.136463
H	0.374654	2.875169	1.511569
H	0.172559	-2.214951	-0.678446
H	1.320882	-3.399738	-1.291623
H	4.388820	-1.581793	0.766439
H	4.948716	-0.690235	-0.663594
H	5.125690	0.022252	0.948003
H	-2.267320	1.062977	0.881351
H	-3.664831	3.092142	1.001472
H	-0.301209	5.564032	-2.329820
H	-1.364210	4.819926	-3.508349
H	-2.008686	5.989341	-2.362173
H	-0.767172	-4.275855	-0.475405
H	1.533823	-4.484556	3.136247
H	-2.174837	-6.093172	0.315387
H	0.102977	-6.317769	3.925407
H	-1.419900	-8.368911	2.833875
H	-2.477323	-7.207721	3.617570
H	-2.795851	-7.705957	1.959364

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	1.730931
Cl2	C21	1.731810
O3	C14	1.410080
O3	C9	1.329600
O4	C11	1.216486
O5	C19	1.207001
N6	C15	1.441475
N6	C9	1.330285
N6	N7	1.343052
N7	C10	1.307699
C8	C10	1.428944
C8	C9	1.402171
C8	C11	1.443580
C10	C13	1.490325
C11	C12	1.503133
C12	C18	1.386929
C12	C16	1.384871
C13	H30	1.088409
C13	H32	1.088988
C13	H31	1.089793
C14	C19	1.517193
C14	H33	1.092403
C14	H34	1.092485
C15	H37	1.085020
C15	H36	1.089341
C15	H35	1.086168
C16	C17	1.397602
C17	C21	1.394182
C17	C23	1.497417
C18	C22	1.380178
C18	H38	1.082022
C19	C20	1.484324
C20	C25	1.395659
C20	C24	1.392007
C21	C22	1.386827
C22	H39	1.080707
C23	H40	1.090485
C23	H42	1.085234
C23	H41	1.090066
C24	C27	1.385621
C24	H43	1.082415
C25	C28	1.379562
C25	H44	1.081700
C26	C28	1.395287
C26	C27	1.389947
C26	C29	1.499004
C27	H45	1.082859
C28	H46	1.083515
C29	H47	1.090990
C29	H48	1.090824
C29	H49	1.088621

Total SCF energy

	Value	Units
Total Energy	-2106.06977641	Eh
Nuclear Repulsion	2988.70312759	Eh
Electronic Energy	-5094.77290400	Eh
One Electron Energy	-8828.60080114	Eh
Two Electron Energy	3733.82789714	Eh
Potential Energy	-4205.84493721	Eh
Kinetic Energy	2099.77516080	Eh
Virial Ratio	2.00299776
Dispersion correction	-0.026567681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10324	-6.53912	-0.43588
y	-31.89110	30.46949	-1.42161
z	14.98908	-14.58164	0.40744
μ [Debye]			3.91880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06977641	Eh
Final Single Point Energy	-2106.09634409
Nuclear Repulsion	2988.70312759	Eh
Dispersion correction	-0.026567681	Eh

Report data

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