benzofenap_CONF275_water

Title:	benzofenap_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377273
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_CONF275_water
Cl	0.919583	3.421619	0.068671
Cl	-4.280251	2.272213	0.946247
O	1.365009	0.270159	1.117951
O	0.775768	1.153926	-3.221773
O	1.955556	-2.349464	0.836271
N	3.495925	0.366017	0.291675
N	4.204516	0.597637	-0.829358
C	1.999862	0.748209	-1.271093
C	2.184179	0.434603	0.078577
C	3.328932	0.809805	-1.780087
C	0.810093	1.124911	-2.000604
C	-0.432009	1.490905	-1.249160
C	3.777407	1.104771	-3.164703
C	0.299784	-0.660251	1.034603
C	4.160379	0.096225	1.545325
C	-0.486305	2.464787	-0.258815
C	-1.649687	2.753278	0.461382
C	-1.604813	0.821016	-1.583135
C	0.771462	-2.091471	0.899447
C	-0.263824	-3.145347	0.841361
C	-2.782245	2.014845	0.116719
C	-2.774972	1.067801	-0.896246
C	-1.644946	3.808415	1.521733
C	0.135934	-4.482494	0.799838
C	-1.629580	-2.853765	0.819640
C	-2.167652	-5.209524	0.717239
C	-0.802308	-5.495292	0.739885
C	-2.562853	-3.873447	0.755982
C	-3.183118	-6.307903	0.677397
H	4.864568	1.139757	-3.204070
H	3.438694	0.342021	-3.866051
H	3.395246	2.062315	-3.518892
H	-0.270360	-0.544715	1.957448
H	-0.376043	-0.427378	0.210955
H	3.940266	0.869641	2.278413
H	3.864692	-0.869646	1.945788
H	5.228902	0.087105	1.359230
H	-1.591064	0.070010	-2.362073
H	-3.676466	0.525536	-1.145200
H	-1.444062	4.790533	1.091590
H	-2.592615	3.868054	2.047299
H	-0.869333	3.614600	2.262538
H	1.188115	-4.734541	0.814186
H	-1.987694	-1.832443	0.843756
H	-0.471848	-6.526196	0.706625
H	-3.617103	-3.626601	0.732444
H	-2.773283	-7.216969	0.239345
H	-3.520321	-6.556211	1.686058
H	-4.064755	-6.017735	0.106728

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	1.731847
Cl2	C21	1.731582
O3	C14	1.416797
O3	C9	1.333559
O4	C11	1.221996
O5	C19	1.213520
N6	C9	1.330711
N6	N7	1.346278
N6	C15	1.444273
N7	C10	1.309789
C8	C10	1.424534
C8	C9	1.397831
C8	C11	1.445559
C10	C13	1.485024
C11	C12	1.497143
C12	C18	1.391316
C12	C16	1.390028
C13	H32	1.090132
C13	H30	1.088436
C13	H31	1.090139
C14	H34	1.090581
C14	H33	1.090897
C14	C19	1.512990
C15	H36	1.086604
C15	H37	1.084646
C15	H35	1.088136
C16	C17	1.398345
C17	C23	1.495888
C17	C21	1.395265
C18	C22	1.379127
C18	H38	1.082101
C19	C20	1.478461
C20	C24	1.396242
C20	C25	1.396704
C21	C22	1.386738
C22	H39	1.081074
C23	H40	1.090841
C23	H42	1.089923
C23	H41	1.085289
C24	H43	1.082044
C24	C27	1.381902
C25	H44	1.082555
C25	C28	1.383764
C26	C29	1.496394
C26	C28	1.393839
C26	C27	1.395113
C27	H45	1.083085
C28	H46	1.083019
C29	H49	1.089562
C29	H47	1.089153
C29	H48	1.092135

Solvation input


CPCM Dielectric	-0.04396453Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08441588	Eh
Nuclear Repulsion	3128.25227367	Eh
Electronic Energy	-5234.33668955	Eh
One Electron Energy	-9107.28493967	Eh
Two Electron Energy	3872.94825012	Eh
Potential Energy	-4205.79458343	Eh
Kinetic Energy	2099.71016755	Eh
Virial Ratio	2.00303578
Dispersion correction	-0.028873066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41181	-6.20509	-2.79328
y	-27.13720	25.62688	-1.51032
z	2.61666	-0.22883	2.38783
μ [Debye]			10.09873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08441588	Eh
Final Single Point Energy	-2106.11328895
CPCM Dielectric	-0.04396453	Eh
Nuclear Repulsion	3128.25227367	Eh
Dispersion correction	-0.028873066	Eh

Report data

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