benzofenap_CONF106_octanol

Title:	benzofenap_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377392
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_CONF106_octanol
Cl	0.434934	2.755596	-2.752802
Cl	-3.523756	5.621065	-0.420457
O	2.032206	-1.622212	-0.871994
O	-0.744023	-0.327059	-1.350244
O	2.184052	-2.709765	1.584118
N	3.151155	0.020045	0.260500
N	3.009531	1.262000	0.759654
C	1.064470	0.581274	-0.150524
C	2.023110	-0.437022	-0.274151
C	1.769722	1.617123	0.534774
C	-0.239668	0.613637	-0.759941
C	-1.027223	1.889552	-0.680379
C	1.304435	2.948574	1.010280
C	1.081900	-2.610985	-0.515318
C	4.444170	-0.622212	0.263590
C	-0.819075	2.932036	-1.568673
C	-1.558737	4.117566	-1.549778
C	-2.036382	2.010725	0.263417
C	1.327551	-3.176926	0.865798
C	0.482293	-4.314798	1.293073
C	-2.545316	4.196725	-0.566466
C	-2.792068	3.165169	0.327141
C	-1.272205	5.208345	-2.532636
C	-0.558151	-4.805536	0.504530
C	0.738592	-4.928950	2.520863
C	-1.067919	-6.495279	2.157273
C	-1.320633	-5.878655	0.934091
C	-0.023516	-6.001937	2.941038
C	-1.907338	-7.638937	2.634558
H	0.385376	2.878242	1.590596
H	2.071572	3.391690	1.644298
H	1.121434	3.639897	0.187361
H	0.061847	-2.230553	-0.586603
H	1.188308	-3.398453	-1.263412
H	4.894196	-0.594107	-0.728347
H	5.083485	-0.080467	0.954388
H	4.363753	-1.654296	0.591347
H	-2.224142	1.207768	0.964001
H	-3.571148	3.262495	1.070642
H	-1.941409	6.055302	-2.414523
H	-0.251595	5.576811	-2.419153
H	-1.373809	4.849317	-3.557319
H	-0.792092	-4.359971	-0.453594
H	1.543023	-4.570862	3.149839
H	-2.123189	-6.244053	0.305143
H	0.195978	-6.468652	3.893885
H	-2.386521	-8.160702	1.806893
H	-1.317021	-8.361780	3.197911
H	-2.699422	-7.284579	3.298440

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	1.733733
Cl2	C21	1.734188
O3	C14	1.417029
O3	C9	1.327469
O4	C11	1.219730
O5	C19	1.211535
N6	C9	1.329379
N6	N7	1.345981
N6	C15	1.443742
N7	C10	1.309126
C8	C10	1.428285
C8	C9	1.403995
C8	C11	1.439865
C10	C13	1.488408
C11	C12	1.501510
C12	C18	1.387024
C12	C16	1.385339
C13	H31	1.089417
C13	H30	1.089212
C13	H32	1.090235
C14	C19	1.512652
C14	H33	1.091017
C14	H34	1.091363
C15	H35	1.089611
C15	H37	1.085859
C15	H36	1.086008
C16	C17	1.397476
C17	C21	1.395173
C17	C23	1.495964
C18	C22	1.381254
C18	H38	1.082041
C19	C20	1.480465
C20	C25	1.396546
C20	C24	1.394685
C21	C22	1.386913
C22	H39	1.081310
C23	H41	1.091004
C23	H40	1.085873
C23	H42	1.090504
C24	C27	1.384733
C24	H43	1.082247
C25	C28	1.381541
C25	H44	1.082103
C26	C28	1.395869
C26	C29	1.496790
C26	C27	1.392933
C27	H45	1.083138
C28	H46	1.083475
C29	H48	1.090111
C29	H49	1.092569
C29	H47	1.089442

Solvation input


CPCM Dielectric	-0.03190843Eh
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	-2106.09632399	Eh
Nuclear Repulsion	2979.47093950	Eh
Electronic Energy	-5085.56726348	Eh
One Electron Energy	-8810.94311621	Eh
Two Electron Energy	3725.37585273	Eh
Potential Energy	-4205.80510770	Eh
Kinetic Energy	2099.70878371	Eh
Virial Ratio	2.00304211
Dispersion correction	-0.026479948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34563	-7.09093	-0.74530
y	-32.67908	30.89064	-1.78844
z	14.98671	-14.43554	0.55117
μ [Debye]			5.12018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09632399	Eh
Final Single Point Energy	-2106.12280394
CPCM Dielectric	-0.03190843	Eh
Nuclear Repulsion	2979.4709395	Eh
Dispersion correction	-0.026479948	Eh

Report data

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