benzofenap_CONF72_octanol

Title:	benzofenap_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377323
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_CONF72_octanol
Cl	-0.737488	1.802834	-3.076729
Cl	-3.828553	3.869203	0.855434
O	3.277676	-1.565194	-0.178357
O	0.321644	-0.747095	-1.463739
O	1.575222	-1.531186	1.875089
N	4.078617	0.506224	0.184669
N	3.770656	1.819459	0.153806
C	1.968650	0.592562	-0.431235
C	3.049851	-0.262550	-0.168522
C	2.511224	1.892437	-0.188768
C	0.629966	0.267532	-0.862515
C	-0.452883	1.229639	-0.475138
C	1.868641	3.227023	-0.339749
C	2.249073	-2.531271	-0.158560
C	5.398040	0.066220	0.569955
C	-1.199001	1.937966	-1.409224
C	-2.249891	2.782862	-1.048939
C	-0.762789	1.355857	0.870371
C	1.318048	-2.355029	1.023257
C	0.118039	-3.213689	1.098228
C	-2.529447	2.856736	0.318256
C	-1.810118	2.162441	1.274213
C	-3.051945	3.576684	-2.030047
C	-0.147074	-4.210354	0.158014
C	-0.778460	-3.032168	2.152780
C	-2.179181	-4.818589	1.319004
C	-1.276881	-5.001198	0.272325
C	-1.908537	-3.821430	2.256648
C	-3.418816	-5.651260	1.414339
H	2.619645	4.006751	-0.217578
H	1.417395	3.350467	-1.324445
H	1.088781	3.396205	0.403223
H	1.704450	-2.542681	-1.101728
H	2.761558	-3.492395	-0.062944
H	5.936079	0.928728	0.950784
H	5.340744	-0.685175	1.355458
H	5.943935	-0.343756	-0.278718
H	-0.185401	0.816925	1.610806
H	-2.057292	2.250802	2.322939
H	-2.987747	4.643399	-1.812248
H	-2.720684	3.431086	-3.053442
H	-4.106097	3.300136	-1.983285
H	0.523229	-4.388774	-0.672739
H	-0.595768	-2.268400	2.897360
H	-1.461152	-5.772835	-0.465177
H	-2.593491	-3.662498	3.080758
H	-3.793755	-5.701279	2.436096
H	-4.214635	-5.228721	0.796705
H	-3.247146	-6.668765	1.063540

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	1.735462
Cl2	C21	1.732434
O3	C9	1.322453
O3	C14	1.411283
O4	C11	1.219016
O5	C19	1.212631
N6	C9	1.331960
N6	C15	1.443235
N6	N7	1.349214
N7	C10	1.307231
C8	C9	1.403293
C8	C10	1.429284
C8	C11	1.443510
C10	C13	1.488902
C11	C12	1.499424
C12	C18	1.386495
C12	C16	1.389581
C13	H30	1.089453
C13	H31	1.090178
C13	H32	1.090326
C14	H34	1.093409
C14	H33	1.089179
C14	C19	1.514781
C15	H35	1.085558
C15	H36	1.088528
C15	H37	1.089187
C16	C17	1.395716
C17	C21	1.397437
C17	C23	1.495332
C18	H38	1.082621
C18	C22	1.382232
C19	C20	1.477477
C20	C24	1.395575
C20	C25	1.395973
C21	C22	1.383233
C22	H39	1.081078
C23	H40	1.090614
C23	H42	1.090826
C23	H41	1.085481
C24	H43	1.082262
C24	C27	1.383823
C25	C28	1.382316
C25	H44	1.082182
C26	C29	1.496371
C26	C27	1.393925
C26	C28	1.395260
C27	H45	1.083185
C28	H46	1.083318
C29	H47	1.089527
C29	H48	1.092400
C29	H49	1.089884

Solvation input


CPCM Dielectric	-0.03233073Eh
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	-2106.09467129	Eh
Nuclear Repulsion	3088.64569516	Eh
Electronic Energy	-5194.74036646	Eh
One Electron Energy	-9029.88871897	Eh
Two Electron Energy	3835.14835251	Eh
Potential Energy	-4205.80267294	Eh
Kinetic Energy	2099.70800165	Eh
Virial Ratio	2.00304169
Dispersion correction	-0.028200347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72152	-6.06105	-0.33953
y	-21.45402	19.58876	-1.86526
z	8.44679	-8.01490	0.43188
μ [Debye]			4.94248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09467129	Eh
Final Single Point Energy	-2106.12287164
CPCM Dielectric	-0.03233073	Eh
Nuclear Repulsion	3088.64569516	Eh
Dispersion correction	-0.028200347	Eh

Report data

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