benzofenap_CONF56_octanol

Title:	benzofenap_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377330
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_CONF56_octanol
Cl	-1.013203	1.510189	-2.998239
Cl	-3.761268	3.854268	1.026444
O	3.374702	-1.490221	-0.002784
O	0.367604	-0.775497	-1.310297
O	1.525417	-1.416060	1.915291
N	4.177664	0.603946	0.112283
N	3.865234	1.907856	-0.030825
C	2.047447	0.632394	-0.435176
C	3.138954	-0.194910	-0.130428
C	2.595132	1.947941	-0.337979
C	0.690901	0.275627	-0.784646
C	-0.385206	1.242962	-0.395755
C	1.938749	3.258474	-0.599698
C	2.357966	-2.468057	-0.031834
C	5.505446	0.198090	0.505529
C	-1.272635	1.795248	-1.309152
C	-2.336598	2.620932	-0.935141
C	-0.561871	1.520425	0.953349
C	1.324231	-2.245885	1.054524
C	0.087288	-3.052420	1.012562
C	-2.475774	2.852718	0.434347
C	-1.609042	2.315697	1.373683
C	-3.248107	3.203292	-1.968614
C	-0.079809	-4.114228	0.126056
C	-0.959145	-2.729827	1.879678
C	-2.318068	-4.502300	0.953625
C	-1.265508	-4.831180	0.104507
C	-2.142283	-3.439875	1.843351
C	-3.611221	-5.255212	0.919420
H	1.218594	3.520716	0.175862
H	2.692996	4.044088	-0.631730
H	1.409943	3.263296	-1.553176
H	1.901465	-2.527949	-1.018701
H	2.868077	-3.416523	0.154419
H	5.479592	-0.383328	1.426008
H	5.987304	-0.388994	-0.274997
H	6.088080	1.097783	0.677396
H	0.120126	1.104330	1.683571
H	-1.747575	2.518638	2.426609
H	-2.703244	3.867103	-2.641319
H	-3.697487	2.420268	-2.579995
H	-4.057008	3.777705	-1.527444
H	0.708055	-4.400274	-0.558899
H	-0.853515	-1.907176	2.575018
H	-1.374981	-5.654039	-0.591026
H	-2.948365	-3.164495	2.513021
H	-4.448270	-4.587049	0.709545
H	-3.605380	-6.033008	0.157026
H	-3.817346	-5.729260	1.880657

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	1.732506
Cl2	C21	1.733833
O3	C14	1.410943
O3	C9	1.322763
O4	C11	1.218889
O5	C19	1.212438
N6	C15	1.443041
N6	N7	1.348434
N6	C9	1.332666
N7	C10	1.307329
C8	C10	1.428310
C8	C11	1.445555
C8	C9	1.403100
C10	C13	1.488903
C11	C12	1.498326
C12	C18	1.388624
C12	C16	1.388108
C13	H31	1.089543
C13	H32	1.090312
C13	H30	1.090361
C14	H33	1.088984
C14	H34	1.092928
C14	C19	1.515962
C15	H37	1.085564
C15	H35	1.089035
C15	H36	1.089071
C16	C17	1.397732
C17	C21	1.395920
C17	C23	1.496014
C18	C22	1.380473
C18	H38	1.082349
C19	C20	1.477257
C20	C24	1.393288
C20	C25	1.396774
C21	C22	1.386351
C22	H39	1.081217
C23	H40	1.090895
C23	H42	1.085773
C23	H41	1.090347
C24	H43	1.082458
C24	C27	1.385773
C25	C28	1.380327
C25	H44	1.082317
C26	C28	1.396875
C26	C29	1.496760
C26	C27	1.391778
C27	H45	1.082981
C28	H46	1.083541
C29	H47	1.091394
C29	H48	1.089149
C29	H49	1.091414

Solvation input


CPCM Dielectric	-0.03248021Eh
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	-2106.09427218	Eh
Nuclear Repulsion	3109.03487973	Eh
Electronic Energy	-5215.12915191	Eh
One Electron Energy	-9070.77768256	Eh
Two Electron Energy	3855.64853065	Eh
Potential Energy	-4205.80500079	Eh
Kinetic Energy	2099.71072861	Eh
Virial Ratio	2.00304020
Dispersion correction	-0.028540145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95302	-6.16610	-0.21307
y	-19.86521	18.16283	-1.70238
z	5.66936	-5.46813	0.20124
μ [Debye]			4.39077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09427218	Eh
Final Single Point Energy	-2106.12281232
CPCM Dielectric	-0.03248021	Eh
Nuclear Repulsion	3109.03487973	Eh
Dispersion correction	-0.028540145	Eh

Report data

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