benzofenap_CONF129_water

Title:	benzofenap_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377305
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_CONF129_water
Cl	0.279752	1.180041	-2.257704
Cl	-4.297339	0.259654	0.442595
O	2.848907	-0.800732	0.854165
O	1.450927	3.366363	0.810836
O	1.152435	-1.776863	-0.913077
N	4.160679	0.168656	-0.704258
N	4.404472	1.318326	-1.356714
C	2.536056	1.522783	-0.104874
C	3.060273	0.239499	0.053017
C	3.453890	2.144239	-0.998589
C	1.362488	2.218383	0.410439
C	-0.002103	1.602898	0.392567
C	3.380998	3.515751	-1.567629
C	1.563120	-1.127646	1.323454
C	5.068856	-0.949741	-0.800459
C	-0.601542	1.127200	-0.768095
C	-1.924959	0.673114	-0.812943
C	-0.764025	1.649921	1.556500
C	0.702679	-1.695421	0.211811
C	-0.652389	-2.157551	0.558995
C	-2.635202	0.740058	0.383327
C	-2.069569	1.208128	1.560384
C	-2.514995	0.169528	-2.091283
C	-1.178187	-2.012969	1.843080
C	-1.441855	-2.751708	-0.427759
C	-3.254999	-3.031883	1.144651
C	-2.461825	-2.445135	2.127453
C	-2.721247	-3.181526	-0.136194
C	-4.659101	-3.450271	1.442791
H	4.113408	3.629147	-2.365081
H	2.394948	3.721913	-1.985524
H	3.583736	4.279030	-0.816837
H	1.714349	-1.894715	2.085621
H	1.082821	-0.282495	1.820912
H	5.680598	-1.047309	0.095477
H	4.520496	-1.874934	-0.962028
H	5.719621	-0.779689	-1.652078
H	-0.324721	2.025600	2.471194
H	-2.650074	1.238516	2.471635
H	-1.861963	-0.566535	-2.558734
H	-3.481150	-0.300759	-1.936415
H	-2.652310	0.982770	-2.805918
H	-0.599430	-1.557456	2.636026
H	-1.053905	-2.880624	-1.429596
H	-2.855106	-2.319462	3.128619
H	-3.319404	-3.640888	-0.913568
H	-4.985858	-4.260267	0.791898
H	-4.773771	-3.771427	2.477380
H	-5.342674	-2.612486	1.286301

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	1.731591
Cl2	C21	1.731185
O3	C14	1.407250
O3	C9	1.329885
O4	C11	1.219015
O5	C19	1.214202
N6	C9	1.337676
N6	C15	1.443902
N6	N7	1.344200
N7	C10	1.309195
C8	C11	1.458310
C8	C10	1.423852
C8	C9	1.395188
C10	C13	1.486662
C11	C12	1.497080
C12	C16	1.390235
C12	C18	1.391933
C13	H32	1.089672
C13	H31	1.090612
C13	H30	1.088675
C14	H33	1.091862
C14	H34	1.091985
C14	C19	1.516073
C15	H35	1.089242
C15	H36	1.087559
C15	H37	1.085204
C16	C17	1.399871
C17	C23	1.495291
C17	C21	1.392835
C18	C22	1.378275
C18	H38	1.082029
C19	C20	1.473197
C20	C24	1.395078
C20	C25	1.396411
C21	C22	1.387261
C22	H39	1.080874
C23	H40	1.089381
C23	H42	1.091293
C23	H41	1.085638
C24	H43	1.082227
C24	C27	1.383966
C25	H44	1.082036
C25	C28	1.380796
C26	C29	1.495138
C26	C27	1.392587
C26	C28	1.395653
C27	H45	1.082958
C28	H46	1.083105
C29	H49	1.092541
C29	H48	1.089341
C29	H47	1.089277

Solvation input


CPCM Dielectric	-0.04633651Eh
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	-2106.07882442	Eh
Nuclear Repulsion	3301.22411906	Eh
Electronic Energy	-5407.30294348	Eh
One Electron Energy	-9453.78651995	Eh
Two Electron Energy	4046.48357647	Eh
Potential Energy	-4205.79907443	Eh
Kinetic Energy	2099.72025001	Eh
Virial Ratio	2.00302830
Dispersion correction	-0.036226789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09883	-3.32703	-2.22821
y	-13.10713	10.47190	-2.63523
z	4.74773	-2.65177	2.09597
μ [Debye]			10.26283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.07882442	Eh
Final Single Point Energy	-2106.11505121
CPCM Dielectric	-0.04633651	Eh
Nuclear Repulsion	3301.22411906	Eh
Dispersion correction	-0.036226789	Eh

Report data

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