benzofenap_CONF166_octanol

Title:	benzofenap_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377377
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_CONF166_octanol
Cl	-0.333274	0.824524	-2.356189
Cl	-3.977204	0.793353	1.635878
O	1.587012	-0.617219	-0.043384
O	1.515892	3.696033	-0.523298
O	0.308083	-0.838581	3.121194
N	3.674824	-0.233385	-1.025988
N	4.418648	0.777143	-1.511015
C	2.451123	1.571154	-0.767650
C	2.498386	0.196300	-0.568215
C	3.705367	1.868397	-1.367082
C	1.384239	2.487083	-0.444838
C	0.073256	1.950529	0.053538
C	4.233021	3.183601	-1.810219
C	1.805697	-1.002326	1.318244
C	4.200363	-1.576474	-1.018843
C	-0.802869	1.216826	-0.734290
C	-2.068716	0.814817	-0.301437
C	-0.325906	2.298870	1.336786
C	0.475947	-1.266505	1.998702
C	-0.562526	-2.059739	1.308219
C	-2.417269	1.195160	0.994521
C	-1.563029	1.914369	1.814912
C	-2.967514	0.028350	-1.201543
C	-0.298155	-2.845771	0.186055
C	-1.860632	-2.043883	1.822824
C	-2.610949	-3.550736	0.090191
C	-1.310108	-3.582244	-0.406814
C	-2.867194	-2.771023	1.218503
C	-3.713804	-4.300123	-0.588608
H	3.568271	3.661180	-2.530177
H	4.345961	3.870757	-0.971253
H	5.208000	3.056531	-2.278404
H	2.420298	-1.908565	1.365609
H	2.321775	-0.210590	1.865065
H	4.768771	-1.733418	-1.931916
H	4.852103	-1.735976	-0.160580
H	3.385417	-2.294889	-0.991330
H	0.335578	2.874661	1.971036
H	-1.866533	2.187160	2.816047
H	-2.465007	-0.867608	-1.566675
H	-3.878351	-0.285384	-0.701122
H	-3.257799	0.615490	-2.074728
H	0.697457	-2.913877	-0.230564
H	-2.086505	-1.450040	2.698482
H	-1.082571	-4.192496	-1.272457
H	-3.869273	-2.735235	1.628428
H	-3.336275	-5.153107	-1.151339
H	-4.454461	-4.661111	0.124689
H	-4.237276	-3.651116	-1.294830

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	1.733487
Cl2	C21	1.733835
O3	C9	1.329610
O3	C14	1.431838
O4	C11	1.218626
O5	C19	1.212966
N6	C9	1.333489
N6	C15	1.442266
N6	N7	1.345248
N7	C10	1.311610
C8	C9	1.390047
C8	C11	1.442697
C8	C10	1.421548
C10	C13	1.484773
C11	C12	1.501648
C12	C18	1.388307
C12	C16	1.388016
C13	H31	1.090322
C13	H32	1.089003
C13	H30	1.090098
C14	H34	1.091877
C14	H33	1.096014
C14	C19	1.516921
C15	H35	1.086932
C15	H36	1.089413
C15	H37	1.086745
C16	C17	1.396904
C17	C21	1.394868
C17	C23	1.495513
C18	C22	1.380912
C18	H38	1.082298
C19	C20	1.477976
C20	C24	1.395346
C20	C25	1.396477
C21	C22	1.385651
C22	H39	1.081111
C23	H40	1.090218
C23	H42	1.091536
C23	H41	1.085576
C24	H43	1.081413
C24	C27	1.384895
C25	H44	1.081871
C25	C28	1.380979
C26	C27	1.392908
C26	C29	1.496208
C26	C28	1.395243
C27	H45	1.083291
C28	H46	1.083274
C29	H48	1.089806
C29	H49	1.092695
C29	H47	1.089393

Solvation input


CPCM Dielectric	-0.03813665Eh
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	-2106.09220385	Eh
Nuclear Repulsion	3270.63883301	Eh
Electronic Energy	-5376.73103686	Eh
One Electron Energy	-9392.29489706	Eh
Two Electron Energy	4015.56386020	Eh
Potential Energy	-4205.82444573	Eh
Kinetic Energy	2099.73224188	Eh
Virial Ratio	2.00302894
Dispersion correction	-0.034792703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69009	-7.79539	-0.10530
y	-18.87116	15.47026	-3.40090
z	-3.79103	3.40270	-0.38833
μ [Debye]			8.70469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09220385	Eh
Final Single Point Energy	-2106.12699655
CPCM Dielectric	-0.03813665	Eh
Nuclear Repulsion	3270.63883301	Eh
Dispersion correction	-0.034792703	Eh

Report data

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