benzofenap_CONF217_water

Title:	benzofenap_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377286
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_CONF217_water
Cl	0.585661	2.830761	-1.972680
Cl	-4.286034	0.495307	-1.940775
O	1.742399	-0.422469	-1.380492
O	0.713630	2.425881	1.950177
O	2.065677	-1.954373	0.849788
N	3.746590	0.347144	-0.646202
N	4.334715	1.209468	0.206414
C	2.092768	1.306801	0.435539
C	2.419341	0.363684	-0.545684
C	3.364081	1.780957	0.873283
C	0.819964	1.790023	0.910877
C	-0.430016	1.502385	0.142689
C	3.668058	2.807134	1.903259
C	0.689018	-1.269444	-0.954113
C	4.532812	-0.521255	-1.491248
C	-0.640274	1.906117	-1.170120
C	-1.818357	1.632264	-1.871358
C	-1.455105	0.836418	0.805667
C	0.947005	-1.938290	0.379365
C	-0.209723	-2.535145	1.074336
C	-2.792896	0.919137	-1.171317
C	-2.629717	0.530164	0.149739
C	-1.988641	2.094884	-3.283578
C	-1.423680	-2.767197	0.429715
C	-0.097774	-2.845504	2.431975
C	-2.402068	-3.574000	2.487845
C	-2.499386	-3.290142	1.128185
C	-1.181042	-3.346354	3.126207
C	-3.574308	-4.091489	3.259769
H	3.149281	3.744833	1.704313
H	3.371816	2.478078	2.899042
H	4.737721	3.009156	1.919661
H	-0.259116	-0.736272	-0.950769
H	0.609423	-2.047989	-1.717828
H	4.290976	-1.565234	-1.300528
H	4.370428	-0.301716	-2.544471
H	5.579064	-0.355198	-1.256816
H	-1.319548	0.520955	1.831685
H	-3.410689	-0.014141	0.661924
H	-2.940139	1.785968	-3.704668
H	-1.937728	3.182333	-3.345844
H	-1.200282	1.695993	-3.922308
H	-1.548357	-2.551568	-0.623489
H	0.833114	-2.670831	2.955372
H	-3.432685	-3.468430	0.609130
H	-1.082835	-3.559511	4.183606
H	-4.418746	-4.313037	2.609584
H	-3.317667	-4.999213	3.806842
H	-3.904754	-3.358947	3.998135

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	1.732624
Cl2	C21	1.732385
O3	C14	1.417313
O3	C9	1.331612
O4	C11	1.223015
O5	C19	1.213665
N6	C9	1.331153
N6	N7	1.347757
N6	C15	1.444425
N7	C10	1.308986
C8	C11	1.442040
C8	C9	1.399614
C8	C10	1.425721
C10	C13	1.485359
C11	C12	1.495091
C12	C16	1.389487
C12	C18	1.390633
C13	H31	1.089780
C13	H32	1.088697
C13	H30	1.089949
C14	H33	1.087769
C14	C19	1.513960
C14	H34	1.093494
C15	H36	1.088046
C15	H37	1.084978
C15	H35	1.088463
C16	C17	1.398074
C17	C21	1.395827
C17	C23	1.495787
C18	H38	1.081945
C18	C22	1.379763
C19	C20	1.475547
C20	C25	1.397154
C20	C24	1.393943
C21	C22	1.386765
C22	H39	1.080980
C23	H41	1.090419
C23	H40	1.085401
C23	H42	1.090229
C24	H43	1.082256
C24	C27	1.385090
C25	H44	1.082131
C25	C28	1.380680
C26	C27	1.392380
C26	C28	1.396508
C26	C29	1.495931
C27	H45	1.082706
C28	H46	1.083131
C29	H47	1.088531
C29	H48	1.090466
C29	H49	1.091328

Solvation input


CPCM Dielectric	-0.04519904Eh
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	-2106.08187988	Eh
Nuclear Repulsion	3203.51351622	Eh
Electronic Energy	-5309.59539609	Eh
One Electron Energy	-9257.98849246	Eh
Two Electron Energy	3948.39309637	Eh
Potential Energy	-4205.79671032	Eh
Kinetic Energy	2099.71483044	Eh
Virial Ratio	2.00303234
Dispersion correction	-0.031653123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46775	-5.98900	-2.52125
y	-17.97674	15.27945	-2.69728
z	12.81054	-14.31090	-1.50036
μ [Debye]			10.12999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08187988	Eh
Final Single Point Energy	-2106.113533
CPCM Dielectric	-0.04519904	Eh
Nuclear Repulsion	3203.51351622	Eh
Dispersion correction	-0.031653123	Eh

Report data

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