benzofenap_CONF365_octanol

Title:	benzofenap_CONF365_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377337
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_CONF365_octanol
Cl	-0.350193	1.667202	-2.602959
Cl	-4.318696	2.845713	0.871373
O	0.377398	-0.437590	-0.093418
O	2.191146	3.554227	-0.311377
O	1.008718	-1.514595	3.097829
N	2.505470	-0.916347	-0.883938
N	3.649619	-0.309081	-1.248927
C	2.155481	1.230944	-0.574528
C	1.590917	-0.040247	-0.470168
C	3.467181	0.975369	-1.059213
C	1.545782	2.521359	-0.347291
C	0.066258	2.588366	-0.108020
C	4.544592	1.946802	-1.375143
C	0.055450	-0.327783	1.294581
C	2.405680	-2.355620	-0.947787
C	-0.883645	2.200177	-1.043311
C	-2.259790	2.255700	-0.804170
C	-0.372576	3.099078	1.107157
C	0.391566	-1.599587	2.057615
C	-0.053824	-2.903046	1.522042
C	-2.641077	2.740697	0.447582
C	-1.721148	3.167056	1.393208
C	-3.233434	1.824794	-1.855109
C	-1.076867	-3.016222	0.580907
C	0.564840	-4.066054	1.984879
C	-0.835945	-5.423575	0.557218
C	-1.463907	-4.261606	0.114227
C	0.185047	-5.303158	1.501553
C	-1.260260	-6.769506	0.058866
H	5.403306	1.426351	-1.797062
H	4.212158	2.694735	-2.095712
H	4.874922	2.481823	-0.484772
H	0.583501	0.504140	1.762440
H	-1.016919	-0.127888	1.356490
H	2.756532	-2.813398	-0.023694
H	1.377833	-2.656005	-1.129868
H	3.022405	-2.702333	-1.772484
H	0.347577	3.422319	1.847535
H	-2.054664	3.549289	2.347924
H	-3.031138	0.804616	-2.182578
H	-4.260060	1.857748	-1.502888
H	-3.167474	2.466350	-2.735085
H	-1.596472	-2.142992	0.208664
H	1.363344	-4.001786	2.713021
H	-2.264014	-4.329643	-0.613088
H	0.690762	-6.192361	1.858781
H	-1.751898	-6.704629	-0.911116
H	-0.412185	-7.447986	-0.032328
H	-1.967408	-7.232087	0.751713

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	1.732379
Cl2	C21	1.733503
O3	C9	1.331334
O3	C14	1.429073
O4	C11	1.218442
O5	C19	1.212496
N6	N7	1.345758
N6	C15	1.444140
N6	C9	1.332353
N7	C10	1.311140
C8	C10	1.421547
C8	C11	1.445178
C8	C9	1.394830
C10	C13	1.484691
C11	C12	1.500244
C12	C18	1.389265
C12	C16	1.388444
C13	H32	1.090012
C13	H31	1.090475
C13	H30	1.089162
C14	H34	1.092596
C14	C19	1.520750
C14	H33	1.090791
C15	H36	1.086211
C15	H37	1.086593
C15	H35	1.089314
C16	C17	1.397872
C17	C21	1.395523
C17	C23	1.496040
C18	C22	1.380251
C18	H38	1.082250
C19	C20	1.477909
C20	C24	1.394690
C20	C25	1.396263
C21	C22	1.386456
C22	H39	1.081119
C23	H40	1.090377
C23	H42	1.091010
C23	H41	1.085867
C24	C27	1.385125
C24	H43	1.082167
C25	C28	1.381403
C25	H44	1.082557
C26	C27	1.393108
C26	C29	1.496639
C26	C28	1.395956
C27	H45	1.083415
C28	H46	1.083532
C29	H48	1.089900
C29	H47	1.089395
C29	H49	1.092738

Solvation input


CPCM Dielectric	-0.03610352Eh
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	-2106.09200090	Eh
Nuclear Repulsion	3132.68792425	Eh
Electronic Energy	-5238.77992515	Eh
One Electron Energy	-9115.31853370	Eh
Two Electron Energy	3876.53860855	Eh
Potential Energy	-4205.80370315	Eh
Kinetic Energy	2099.71170225	Eh
Virial Ratio	2.00303865
Dispersion correction	-0.029987197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45407	-11.52034	-2.06627
y	-31.61003	28.71702	-2.89301
z	0.14968	-0.48838	-0.33870
μ [Debye]			9.07734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.0920009	Eh
Final Single Point Energy	-2106.1219881
CPCM Dielectric	-0.03610352	Eh
Nuclear Repulsion	3132.68792425	Eh
Dispersion correction	-0.029987197	Eh

Report data

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