benzofenap_CONF254_water

Title:	benzofenap_CONF254_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377278
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_CONF254_water
Cl	-0.673626	1.743290	1.691092
Cl	-3.596831	-0.187883	-2.429282
O	2.000423	-0.400260	-1.373318
O	1.290790	3.684047	-0.080429
O	1.364361	-0.847729	1.322799
N	3.964975	0.036701	-0.199089
N	4.571973	1.037260	0.473221
C	2.522151	1.692576	-0.184063
C	2.735767	0.371844	-0.580587
C	3.730754	2.042362	0.479611
C	1.340126	2.494890	-0.354448
C	0.104582	1.812061	-0.870389
C	4.080277	3.324955	1.140297
C	1.184564	-1.485046	-0.948247
C	4.601326	-1.249809	-0.348838
C	-0.907855	1.430300	0.001860
C	-2.081027	0.805661	-0.428352
C	-0.054705	1.585509	-2.228162
C	0.694417	-1.411007	0.481390
C	-0.571064	-2.092818	0.823144
C	-2.181941	0.590569	-1.803323
C	-1.200168	0.973383	-2.701547
C	-3.182310	0.388592	0.493006
C	-1.035472	-2.027609	2.139488
C	-1.326399	-2.796202	-0.116281
C	-2.971964	-3.355773	1.564960
C	-2.217579	-2.645352	2.499468
C	-2.505508	-3.419014	0.253631
C	-4.237805	-4.047441	1.962639
H	3.350252	3.587765	1.906252
H	5.057699	3.252725	1.613887
H	4.108629	4.148000	0.426039
H	0.361937	-1.502814	-1.659946
H	1.732032	-2.429173	-1.054693
H	5.672039	-1.119551	-0.226755
H	4.241248	-1.954818	0.399846
H	4.411604	-1.651319	-1.341384
H	0.721768	1.880380	-2.921637
H	-1.324478	0.793000	-3.760149
H	-4.090064	0.959123	0.289720
H	-3.425717	-0.665127	0.357035
H	-2.927751	0.536929	1.537269
H	-0.473804	-1.483380	2.886601
H	-1.009988	-2.874177	-1.147117
H	-2.565249	-2.573765	3.522752
H	-3.075445	-3.959111	-0.492004
H	-4.743466	-3.523905	2.773081
H	-4.927408	-4.132010	1.123859
H	-4.028150	-5.060217	2.313281

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	1.733877
Cl2	C21	1.731972
O3	C9	1.328645
O3	C14	1.422347
O4	C11	1.221317
O5	C19	1.214115
N6	N7	1.349654
N6	C15	1.443078
N6	C9	1.329968
N7	C10	1.310695
C8	C11	1.438722
C8	C10	1.422510
C8	C9	1.395420
C10	C13	1.484492
C11	C12	1.503004
C12	C18	1.385729
C12	C16	1.389816
C13	H32	1.090124
C13	H31	1.088512
C13	H30	1.090272
C14	H33	1.087909
C14	H34	1.096553
C14	C19	1.513138
C15	H35	1.085494
C15	H36	1.089597
C15	H37	1.087360
C16	C17	1.396993
C17	C21	1.395347
C17	C23	1.495216
C18	H38	1.082020
C18	C22	1.382345
C19	C20	1.477533
C20	C24	1.397386
C20	C25	1.395636
C21	C22	1.384641
C22	H39	1.081032
C23	H42	1.085030
C23	H40	1.091260
C23	H41	1.089981
C24	H43	1.081589
C24	C27	1.381510
C25	H44	1.081119
C25	C28	1.383845
C26	C27	1.395385
C26	C29	1.496298
C26	C28	1.393257
C27	H45	1.083102
C28	H46	1.082822
C29	H49	1.092072
C29	H47	1.089311
C29	H48	1.089154

Solvation input


CPCM Dielectric	-0.04947727Eh
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	-2106.07938416	Eh
Nuclear Repulsion	3277.27854315	Eh
Electronic Energy	-5383.35792731	Eh
One Electron Energy	-9406.40588476	Eh
Two Electron Energy	4023.04795744	Eh
Potential Energy	-4205.80327698	Eh
Kinetic Energy	2099.72389282	Eh
Virial Ratio	2.00302682
Dispersion correction	-0.035169265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17309	-4.70650	-1.53341
y	-18.97892	14.48834	-4.49058
z	7.22554	-8.64625	-1.42071
μ [Debye]			12.59026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07938416	Eh
Final Single Point Energy	-2106.11455343
CPCM Dielectric	-0.04947727	Eh
Nuclear Repulsion	3277.27854315	Eh
Dispersion correction	-0.035169265	Eh

Report data

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