benzofenap_CONF371_octanol

Title:	benzofenap_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377335
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_CONF371_octanol
Cl	-0.384199	1.477661	-2.651949
Cl	-4.267685	2.593923	0.942372
O	0.558633	-0.415483	-0.046287
O	2.091175	3.636824	-0.673378
O	1.128723	-1.580819	3.111832
N	2.733807	-0.834110	-0.748845
N	3.841545	-0.190397	-1.158822
C	2.230419	1.303067	-0.678191
C	1.752672	0.014768	-0.446037
C	3.565029	1.091143	-1.119970
C	1.530948	2.561279	-0.560471
C	0.065276	2.543688	-0.232778
C	4.579270	2.096356	-1.527040
C	0.246865	-0.282276	1.344170
C	2.735120	-2.273899	-0.642639
C	-0.904758	2.056943	-1.102318
C	-2.264562	2.048011	-0.787078
C	-0.333087	3.080041	0.983007
C	0.480963	-1.588460	2.086697
C	-0.107426	-2.832135	1.545077
C	-2.603308	2.571079	0.463741
C	-1.667778	3.087844	1.342225
C	-3.325511	1.529806	-1.706092
C	-1.133445	-2.823244	0.601111
C	0.364289	-4.061991	2.011781
C	-1.195983	-5.241359	0.591266
C	-1.672181	-4.013896	0.140082
C	-0.166414	-5.243949	1.535402
C	-1.771200	-6.530056	0.092789
H	4.828937	2.769338	-0.706535
H	5.492763	1.596017	-1.845317
H	4.223855	2.713204	-2.352940
H	0.842607	0.503110	1.811837
H	-0.806322	0.000848	1.413408
H	3.106364	-2.592382	0.330943
H	1.732058	-2.663092	-0.792136
H	3.383171	-2.673586	-1.417873
H	0.407101	3.474893	1.666945
H	-1.973703	3.493252	2.296787
H	-3.911132	0.748116	-1.220973
H	-4.017925	2.324265	-1.988580
H	-2.915824	1.111425	-2.620127
H	-1.544129	-1.895117	0.226023
H	1.162410	-4.092910	2.742485
H	-2.475444	-3.985653	-0.586029
H	0.222420	-6.187604	1.899440
H	-2.285400	-7.064044	0.894470
H	-2.487563	-6.368758	-0.711503
H	-0.989832	-7.194333	-0.279637

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	1.734331
Cl2	C21	1.731982
O3	C14	1.431193
O3	C9	1.330656
O4	C11	1.217949
O5	C19	1.212664
N6	N7	1.345188
N6	C15	1.443701
N6	C9	1.332258
N7	C10	1.311608
C8	C11	1.444374
C8	C9	1.393503
C8	C10	1.421712
C10	C13	1.484872
C11	C12	1.501961
C12	C18	1.387264
C12	C16	1.390678
C13	H30	1.090168
C13	H31	1.089086
C13	H32	1.090382
C14	C19	1.520613
C14	H33	1.091078
C14	H34	1.092774
C15	H35	1.089548
C15	H37	1.086604
C15	H36	1.086257
C16	C17	1.395895
C17	C21	1.397461
C17	C23	1.496241
C18	C22	1.382208
C18	H38	1.082385
C19	C20	1.478608
C20	C24	1.394226
C20	C25	1.397452
C21	C22	1.383473
C22	H39	1.081265
C23	H40	1.090565
C23	H42	1.085517
C23	H41	1.091055
C24	C27	1.385798
C24	H43	1.082022
C25	H44	1.082535
C25	C28	1.380437
C26	C28	1.396929
C26	C27	1.391760
C26	C29	1.496694
C27	H45	1.083174
C28	H46	1.083605
C29	H48	1.089072
C29	H49	1.091101
C29	H47	1.091896

Solvation input


CPCM Dielectric	-0.03627623Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09228477	Eh
Nuclear Repulsion	3135.97665893	Eh
Electronic Energy	-5242.06894371	Eh
One Electron Energy	-9121.85354849	Eh
Two Electron Energy	3879.78460478	Eh
Potential Energy	-4205.80297722	Eh
Kinetic Energy	2099.71069245	Eh
Virial Ratio	2.00303927
Dispersion correction	-0.029962942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41245	-10.42798	-2.01554
y	-29.78734	27.00353	-2.78381
z	1.27078	-1.29248	-0.02170
μ [Debye]			8.73597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09228477	Eh
Final Single Point Energy	-2106.12224772
CPCM Dielectric	-0.03627623	Eh
Nuclear Repulsion	3135.97665893	Eh
Dispersion correction	-0.029962942	Eh

Report data

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