benzofenap_CONF370_octanol

Title:	benzofenap_CONF370_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377336
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_CONF370_octanol
Cl	-0.407053	1.336555	-2.618323
Cl	-4.221312	2.501819	1.032470
O	0.643636	-0.391906	-0.003915
O	2.058595	3.669543	-0.805578
O	1.187199	-1.615680	3.122736
N	2.817076	-0.783962	-0.719893
N	3.901308	-0.131302	-1.176157
C	2.262570	1.341338	-0.724891
C	1.821117	0.052744	-0.433682
C	3.593716	1.144007	-1.183517
C	1.532098	2.584238	-0.636452
C	0.076926	2.535833	-0.268302
C	4.575280	2.156713	-1.648337
C	0.347608	-0.242942	1.388605
C	2.847701	-2.217550	-0.550191
C	-0.899305	1.967667	-1.079731
C	-2.247292	1.921885	-0.720650
C	-0.306207	3.120215	0.930106
C	0.520347	-1.569005	2.111160
C	-0.147488	-2.767890	1.559328
C	-2.570541	2.504239	0.508039
C	-1.629846	3.101612	1.328062
C	-3.309949	1.309577	-1.577998
C	-1.182473	-2.684812	0.624983
C	0.257012	-4.028191	1.999929
C	-1.380928	-5.095089	0.578265
C	-1.790826	-3.832769	0.150672
C	-0.346769	-5.171984	1.510149
C	-2.054465	-6.327865	0.061932
H	4.186684	2.737099	-2.485579
H	4.828340	2.862356	-0.856773
H	5.492434	1.666255	-1.971375
H	0.989255	0.506224	1.855018
H	-0.688574	0.094954	1.470270
H	3.150675	-2.485214	0.461566
H	1.870257	-2.643767	-0.759641
H	3.565181	-2.627540	-1.255316
H	0.437524	3.578702	1.569010
H	-1.923448	3.549654	2.267328
H	-3.992922	2.071607	-1.957310
H	-2.899315	0.782160	-2.433433
H	-3.905446	0.595738	-1.008873
H	-1.540972	-1.728459	0.267275
H	1.060002	-4.117872	2.720334
H	-2.596471	-3.746951	-0.568767
H	-0.008621	-6.141583	1.855037
H	-3.044573	-6.444446	0.508221
H	-2.196138	-6.282189	-1.018341
H	-1.483690	-7.226669	0.291391

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	1.734324
Cl2	C21	1.732074
O3	C9	1.329991
O3	C14	1.431410
O4	C11	1.218068
O5	C19	1.212500
N6	C9	1.331889
N6	C15	1.443922
N6	N7	1.345251
N7	C10	1.311899
C8	C9	1.392896
C8	C11	1.444372
C8	C10	1.421699
C10	C13	1.484958
C11	C12	1.501800
C12	C18	1.387254
C12	C16	1.390776
C13	H31	1.090204
C13	H32	1.089070
C13	H30	1.090334
C14	C19	1.519989
C14	H33	1.091101
C14	H34	1.092939
C15	H35	1.089536
C15	H37	1.086311
C15	H36	1.086705
C16	C17	1.395745
C17	C21	1.397606
C17	C23	1.496398
C18	C22	1.382293
C18	H38	1.082379
C19	C20	1.479137
C20	C24	1.396817
C20	C25	1.395030
C21	C22	1.383546
C22	H39	1.081279
C23	H42	1.089994
C23	H41	1.085614
C23	H40	1.091338
C24	C27	1.383065
C24	H43	1.082168
C25	H44	1.082506
C25	C28	1.383003
C26	C28	1.394204
C26	C27	1.394383
C26	C29	1.496659
C27	H45	1.083523
C28	H46	1.083242
C29	H47	1.092281
C29	H48	1.090480
C29	H49	1.089167

Solvation input


CPCM Dielectric	-0.03615619Eh
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	-2106.09188381	Eh
Nuclear Repulsion	3144.82510392	Eh
Electronic Energy	-5250.91698772	Eh
One Electron Energy	-9139.49575489	Eh
Two Electron Energy	3888.57876717	Eh
Potential Energy	-4205.80533677	Eh
Kinetic Energy	2099.71345296	Eh
Virial Ratio	2.00303776
Dispersion correction	-0.030176985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78198	-9.80399	-2.02201
y	-28.66762	26.01743	-2.65019
z	1.15444	-1.08825	0.06620
μ [Debye]			8.47468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09188381	Eh
Final Single Point Energy	-2106.12206079
CPCM Dielectric	-0.03615619	Eh
Nuclear Repulsion	3144.82510392	Eh
Dispersion correction	-0.030176985	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License