benzofenap_CONF120_water

Title:	benzofenap_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377307
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_CONF120_water
Cl	0.309438	1.288050	-2.208614
Cl	-4.285968	0.230073	0.404092
O	2.860857	-0.852225	0.764942
O	1.471572	3.299413	1.020053
O	1.101519	-1.753761	-0.975345
N	4.143679	0.202646	-0.763137
N	4.383618	1.391164	-1.343172
C	2.543144	1.525774	-0.041774
C	3.061670	0.232839	0.023065
C	3.447882	2.198501	-0.910852
C	1.374830	2.187502	0.529986
C	0.006934	1.582985	0.459475
C	3.375217	3.605523	-1.384425
C	1.588086	-1.181337	1.266545
C	5.036557	-0.915224	-0.957086
C	-0.580026	1.159548	-0.728589
C	-1.900944	0.702190	-0.805885
C	-0.769089	1.578607	1.615531
C	0.687107	-1.704702	0.164832
C	-0.661185	-2.165151	0.538250
C	-2.624992	0.717039	0.384198
C	-2.074257	1.137190	1.586043
C	-2.476700	0.249564	-2.109771
C	-1.139512	-2.072423	1.844690
C	-1.493768	-2.703037	-0.446163
C	-3.254507	-3.030754	1.175688
C	-2.418923	-2.501203	2.155057
C	-2.768045	-3.127991	-0.129355
C	-4.653764	-3.444817	1.500753
H	3.557330	4.315764	-0.578484
H	4.120892	3.779188	-2.158288
H	2.395065	3.833338	-1.805554
H	1.755787	-1.974009	1.998475
H	1.131798	-0.348669	1.805990
H	5.660378	-0.698976	-1.818424
H	5.676433	-1.072427	-0.089696
H	4.473251	-1.823970	-1.156037
H	-0.339995	1.912108	2.551148
H	-2.664856	1.127448	2.491174
H	-3.433890	-0.246451	-1.981357
H	-2.628184	1.093423	-2.785065
H	-1.807765	-0.449808	-2.609755
H	-0.526697	-1.661425	2.636425
H	-1.143257	-2.788995	-1.466220
H	-2.774528	-2.418091	3.174535
H	-3.400949	-3.540857	-0.905357
H	-4.758550	-3.730298	2.546587
H	-5.342961	-2.616911	1.318556
H	-4.981817	-4.278628	0.880990

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	1.731512
Cl2	C21	1.731003
O3	C9	1.329688
O3	C14	1.407077
O4	C11	1.218963
O5	C19	1.214145
N6	C9	1.337822
N6	C15	1.443773
N6	N7	1.344093
N7	C10	1.309311
C8	C11	1.459367
C8	C10	1.423520
C8	C9	1.394544
C10	C13	1.486359
C11	C12	1.497181
C12	C16	1.391157
C12	C18	1.392371
C13	H30	1.089563
C13	H32	1.090847
C13	H31	1.088602
C14	H33	1.091867
C14	H34	1.092033
C14	C19	1.516392
C15	H35	1.085274
C15	H36	1.089275
C15	H37	1.087527
C16	C17	1.399991
C17	C23	1.495488
C17	C21	1.393113
C18	C22	1.378108
C18	H38	1.082000
C19	C20	1.472870
C20	C24	1.394339
C20	C25	1.396991
C21	C22	1.387180
C22	H39	1.080816
C23	H42	1.089302
C23	H41	1.091360
C23	H40	1.085695
C24	H43	1.082269
C24	C27	1.384584
C25	H44	1.082018
C25	C28	1.380121
C26	C29	1.495004
C26	C27	1.392045
C26	C28	1.396151
C27	H45	1.082912
C28	H46	1.083146
C29	H48	1.092528
C29	H47	1.089150
C29	H49	1.089480

Solvation input


CPCM Dielectric	-0.04615458Eh
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	-2106.07880176	Eh
Nuclear Repulsion	3302.37871599	Eh
Electronic Energy	-5408.45751775	Eh
One Electron Energy	-9456.10841107	Eh
Two Electron Energy	4047.65089332	Eh
Potential Energy	-4205.79804101	Eh
Kinetic Energy	2099.71923925	Eh
Virial Ratio	2.00302877
Dispersion correction	-0.036248210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04503	-3.26244	-2.21740
y	-13.03487	10.35693	-2.67794
z	4.70571	-2.73060	1.97511
μ [Debye]			10.16379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07880176	Eh
Final Single Point Energy	-2106.11504997
CPCM Dielectric	-0.04615458	Eh
Nuclear Repulsion	3302.37871599	Eh
Dispersion correction	-0.036248210	Eh

Report data

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