benzofenap_CONF46_octanol

Title:	benzofenap_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377332
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_CONF46_octanol
Cl	-1.045315	1.358960	-3.007354
Cl	-3.760462	3.778514	0.990126
O	3.411495	-1.472796	0.118698
O	0.447374	-0.805682	-1.340767
O	1.487345	-1.350416	1.959710
N	4.204258	0.633723	0.151962
N	3.878872	1.927438	-0.033721
C	2.079026	0.621535	-0.410255
C	3.174045	-0.183709	-0.070835
C	2.610096	1.944999	-0.349607
C	0.734921	0.241464	-0.788104
C	-0.361650	1.186532	-0.409130
C	1.937377	3.238260	-0.653190
C	2.393757	-2.450812	0.073823
C	5.536064	0.257726	0.558880
C	-1.277291	1.689253	-1.324120
C	-2.350808	2.504692	-0.955484
C	-0.520291	1.503119	0.934092
C	1.309842	-2.190265	1.103773
C	0.061243	-2.976243	1.022527
C	-2.469838	2.778760	0.408027
C	-1.576356	2.288930	1.348391
C	-3.291023	3.037265	-1.990772
C	-1.009621	-2.622103	1.847960
C	-0.091061	-4.053599	0.152095
C	-2.351745	-4.412491	0.934685
C	-2.196380	-3.324377	1.796955
C	-1.280902	-4.764148	0.117134
C	-3.641800	-5.171931	0.903795
H	1.224996	3.522500	0.122028
H	2.682735	4.029543	-0.725395
H	1.394821	3.200746	-1.598077
H	1.987692	-2.544001	-0.932212
H	2.889982	-3.393042	0.319340
H	5.520640	-0.281782	1.504829
H	6.020896	-0.358817	-0.196891
H	6.111046	1.169828	0.686904
H	0.184879	1.124338	1.662374
H	-1.701496	2.523909	2.396367
H	-3.723673	2.227502	-2.578925
H	-4.111211	3.597883	-1.552984
H	-2.772385	3.700595	-2.684495
H	-0.913691	-1.782161	2.523952
H	0.712845	-4.359037	-0.505947
H	-3.019892	-3.027656	2.436268
H	-1.378271	-5.603221	-0.560978
H	-4.480362	-4.514066	0.669010
H	-3.624927	-5.970781	0.163862
H	-3.854164	-5.620551	1.876037

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	1.730949
Cl2	C21	1.733222
O3	C14	1.412204
O3	C9	1.324406
O4	C11	1.218456
O5	C19	1.212222
N6	N7	1.346868
N6	C15	1.442450
N6	C9	1.333856
N7	C10	1.307626
C8	C11	1.447011
C8	C10	1.427330
C8	C9	1.400961
C10	C13	1.489039
C11	C12	1.496410
C12	C18	1.389115
C12	C16	1.388644
C13	H32	1.090223
C13	H31	1.089450
C13	H30	1.090524
C14	H33	1.088889
C14	H34	1.092847
C14	C19	1.517746
C15	H37	1.085783
C15	H35	1.089094
C15	H36	1.089209
C16	C17	1.397595
C17	C21	1.395867
C17	C23	1.496482
C18	C22	1.380006
C18	H38	1.082190
C19	C20	1.477620
C20	C25	1.393393
C20	C24	1.397678
C21	C22	1.386553
C22	H39	1.081263
C23	H42	1.090983
C23	H41	1.085661
C23	H40	1.090333
C24	C27	1.379923
C24	H43	1.082437
C25	H44	1.082856
C25	C28	1.386299
C26	C27	1.397011
C26	C29	1.497313
C26	C28	1.392393
C27	H45	1.083945
C28	H46	1.083217
C29	H47	1.091374
C29	H48	1.089012
C29	H49	1.091610

Solvation input


CPCM Dielectric	-0.03232661Eh
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	-2106.09375952	Eh
Nuclear Repulsion	3119.34242944	Eh
Electronic Energy	-5225.43618896	Eh
One Electron Energy	-9091.38729321	Eh
Two Electron Energy	3865.95110425	Eh
Potential Energy	-4205.80463086	Eh
Kinetic Energy	2099.71087134	Eh
Virial Ratio	2.00303989
Dispersion correction	-0.028772636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90777	-6.15670	-0.24894
y	-19.16873	17.49654	-1.67219
z	5.70511	-5.46391	0.24120
μ [Debye]			4.34072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09375952	Eh
Final Single Point Energy	-2106.12253216
CPCM Dielectric	-0.03232661	Eh
Nuclear Repulsion	3119.34242944	Eh
Dispersion correction	-0.028772636	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License