benzofenap_CONF157_water

Title:	benzofenap_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377299
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_CONF157_water
Cl	-1.486171	-0.216926	-1.908428
Cl	-3.555417	2.721858	2.115769
O	2.123276	0.350030	1.590836
O	0.941374	1.468911	-2.625674
O	2.148995	-2.027624	0.298787
N	4.079039	0.600249	0.475733
N	4.624558	0.953560	-0.704466
C	2.374464	1.080001	-0.827089
C	2.748111	0.652329	0.453735
C	3.623677	1.225303	-1.501976
C	1.085462	1.364591	-1.417534
C	-0.081504	1.629062	-0.523832
C	3.880052	1.653633	-2.901234
C	0.966060	-0.464539	1.629057
C	4.904696	0.153300	1.573533
C	-1.316214	1.008617	-0.700934
C	-2.428091	1.292587	0.097095
C	0.046179	2.583492	0.478197
C	1.074325	-1.698406	0.758115
C	-0.165680	-2.448009	0.486652
C	-2.243304	2.267382	1.080011
C	-1.032217	2.912026	1.275434
C	-3.725631	0.581144	-0.121178
C	-1.349659	-2.198958	1.180057
C	-0.164397	-3.416126	-0.518987
C	-2.513240	-3.848553	-0.150541
C	-2.503035	-2.897947	0.868173
C	-1.322501	-4.099512	-0.833989
C	-3.774247	-4.560146	-0.528161
H	4.951317	1.758490	-3.064816
H	3.498780	0.928531	-3.619977
H	3.407415	2.609860	-3.125041
H	0.866984	-0.784157	2.669714
H	0.073396	0.111412	1.392572
H	5.936975	0.168238	1.239996
H	4.806041	0.809525	2.435718
H	4.643944	-0.863163	1.863095
H	0.992936	3.086006	0.627955
H	-0.930155	3.664549	2.044586
H	-3.592661	-0.499463	-0.070816
H	-4.473189	0.854104	0.616993
H	-4.133878	0.811380	-1.106016
H	-1.389192	-1.467010	1.976505
H	0.742624	-3.624984	-1.070721
H	-3.411730	-2.697238	1.422001
H	-1.307137	-4.838247	-1.626053
H	-3.577632	-5.583869	-0.845060
H	-4.484812	-4.584987	0.296674
H	-4.262761	-4.053704	-1.363696

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	1.728839
Cl2	C21	1.732335
O3	C14	1.415674
O3	C9	1.332217
O4	C11	1.221166
O5	C19	1.214200
N6	C9	1.332128
N6	C15	1.444520
N6	N7	1.347327
N7	C10	1.308292
C8	C10	1.427277
C8	C11	1.446078
C8	C9	1.401080
C10	C13	1.485637
C11	C12	1.493472
C12	C18	1.389713
C12	C16	1.393135
C13	H31	1.089832
C13	H30	1.088744
C13	H32	1.089883
C14	H34	1.088344
C14	H33	1.093133
C14	C19	1.514163
C15	H36	1.087992
C15	H37	1.088593
C15	H35	1.084929
C16	C17	1.397770
C17	C21	1.396601
C17	C23	1.495796
C18	H38	1.082265
C18	C22	1.380746
C19	C20	1.474181
C20	C24	1.394505
C20	C25	1.395909
C21	C22	1.385817
C22	H39	1.080880
C23	H40	1.089921
C23	H42	1.090679
C23	H41	1.085471
C24	H43	1.082423
C24	C27	1.384245
C25	C28	1.381104
C25	H44	1.081998
C26	C27	1.393389
C26	C28	1.395687
C26	C29	1.496362
C27	H45	1.082929
C28	H46	1.083204
C29	H49	1.092359
C29	H47	1.089537
C29	H48	1.088978

Solvation input


CPCM Dielectric	-0.04678993Eh
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	-2106.08288185	Eh
Nuclear Repulsion	3226.65229099	Eh
Electronic Energy	-5332.73517284	Eh
One Electron Energy	-9304.46680464	Eh
Two Electron Energy	3971.73163180	Eh
Potential Energy	-4205.79230482	Eh
Kinetic Energy	2099.70942297	Eh
Virial Ratio	2.00303540
Dispersion correction	-0.032619350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27936	-7.46529	-2.18594
y	-16.90202	16.06308	-0.83894
z	0.68485	2.34456	3.02941
μ [Debye]			9.73196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08288185	Eh
Final Single Point Energy	-2106.1155012
CPCM Dielectric	-0.04678993	Eh
Nuclear Repulsion	3226.65229099	Eh
Dispersion correction	-0.032619350	Eh

Report data

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