benzofenap_CONF86_octanol

Title:	benzofenap_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377319
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_CONF86_octanol
Cl	-0.957993	0.080168	-2.926472
Cl	-3.884638	1.103530	1.490622
O	3.007326	-1.129883	-0.048780
O	1.309531	2.011167	-2.482694
O	1.411290	-0.921272	2.036335
N	4.409046	0.596086	0.373468
N	4.614109	1.903154	0.141441
C	2.611908	1.277815	-0.693072
C	3.231260	0.178496	-0.104771
C	3.558578	2.324065	-0.510199
C	1.337735	1.473681	-1.395079
C	0.056555	1.182861	-0.679889
C	3.421178	3.749034	-0.914542
C	1.708266	-1.642844	-0.194296
C	5.424748	-0.214436	0.999096
C	-1.084928	0.686568	-1.309790
C	-2.328280	0.603697	-0.679483
C	-0.051318	1.595637	0.643571
C	0.898152	-1.450536	1.074646
C	-0.494334	-1.934871	1.083166
C	-2.381977	1.082465	0.631825
C	-1.266292	1.558762	1.298324
C	-3.522995	0.055465	-1.394324
C	-1.063680	-2.576709	-0.014680
C	-1.279558	-1.720967	2.218671
C	-3.174928	-2.768102	1.146838
C	-2.385420	-2.990372	0.022447
C	-2.596733	-2.129927	2.246094
C	-4.610583	-3.188355	1.184584
H	3.440767	3.866548	-1.998128
H	2.483895	4.178056	-0.557414
H	4.238952	4.336137	-0.498928
H	1.199499	-1.228856	-1.070028
H	1.828188	-2.712196	-0.383718
H	4.989124	-0.855125	1.763075
H	5.948683	-0.832258	0.269838
H	6.138888	0.453421	1.471743
H	0.818332	1.982701	1.158025
H	-1.343466	1.907047	2.318844
H	-3.889111	0.766316	-2.138256
H	-3.283099	-0.867359	-1.919158
H	-4.343456	-0.159282	-0.715823
H	-0.492069	-2.762643	-0.914877
H	-0.859032	-1.221463	3.081590
H	-2.811031	-3.484334	-0.842324
H	-3.193453	-1.945804	3.131322
H	-4.779653	-3.945451	1.952799
H	-5.259748	-2.344534	1.424420
H	-4.936145	-3.602893	0.231434

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	1.731327
Cl2	C21	1.730886
O3	C9	1.328585
O3	C14	1.404230
O4	C11	1.213504
O5	C19	1.211725
N6	C15	1.442223
N6	C9	1.338011
N6	N7	1.343248
N7	C10	1.309941
C8	C11	1.467888
C8	C10	1.422767
C8	C9	1.392192
C10	C13	1.487585
C11	C12	1.495826
C12	C18	1.390528
C12	C16	1.395014
C13	H31	1.090917
C13	H30	1.090116
C13	H32	1.089119
C14	H33	1.094137
C14	H34	1.092600
C14	C19	1.517722
C15	H35	1.088078
C15	H37	1.086013
C15	H36	1.089967
C16	C17	1.396452
C17	C21	1.397008
C17	C23	1.496295
C18	H38	1.082022
C18	C22	1.380660
C19	C20	1.474337
C20	C24	1.393333
C20	C25	1.397034
C21	C22	1.384136
C22	H39	1.081073
C23	H42	1.086111
C23	H41	1.088396
C23	H40	1.092147
C24	H43	1.082435
C24	C27	1.385457
C25	H44	1.082116
C25	C28	1.379475
C26	C29	1.496376
C26	C27	1.391755
C26	C28	1.396403
C27	H45	1.083038
C28	H46	1.083330
C29	H48	1.091316
C29	H47	1.091757
C29	H49	1.089187

Solvation input


CPCM Dielectric	-0.03583550Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08858424	Eh
Nuclear Repulsion	3272.11568371	Eh
Electronic Energy	-5378.20426795	Eh
One Electron Energy	-9395.13858179	Eh
Two Electron Energy	4016.93431384	Eh
Potential Energy	-4205.79957498	Eh
Kinetic Energy	2099.71099074	Eh
Virial Ratio	2.00303737
Dispersion correction	-0.035867190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99896	-4.94504	-1.94609
y	-9.88129	7.43398	-2.44731
z	6.95084	-6.22463	0.72621
μ [Debye]			8.15912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08858424	Eh
Final Single Point Energy	-2106.12445143
CPCM Dielectric	-0.0358355	Eh
Nuclear Repulsion	3272.11568371	Eh
Dispersion correction	-0.035867190	Eh

Report data

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