Bifenazate_CONF344_octanol

Title:	Bifenazate_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344906
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF344_octanol
O	2.040360	-2.624793	0.974353
O	2.175032	3.267255	-0.669033
O	2.400068	-1.764579	-1.084124
N	2.139854	0.717071	0.040525
N	2.135929	-0.443920	0.753996
C	-1.502584	1.397404	-0.242111
C	0.924497	1.369647	-0.156043
C	-0.295300	0.730156	-0.010870
C	-2.784524	0.681947	-0.085271
C	0.945283	2.721836	-0.549484
C	-1.463070	2.731677	-0.620111
C	-0.246107	3.389241	-0.772478
C	2.138768	-3.986995	0.506491
C	-3.889305	1.308365	0.494565
C	-2.922037	-0.640779	-0.511626
C	3.592858	-4.406280	0.426640
C	1.345818	-4.823698	1.486818
C	-5.092130	0.633996	0.643398
C	-4.124609	-1.315281	-0.362940
C	-5.215348	-0.681273	0.216157
C	2.207878	-1.634632	0.102485
C	2.277807	4.634079	-1.011491
H	-0.317826	-0.303033	0.311930
H	-2.378349	3.272592	-0.823729
H	-0.249038	4.427737	-1.075963
H	1.677573	-4.056236	-0.481415
H	2.926021	1.309906	0.258200
H	-3.803060	2.326827	0.853324
H	-2.086786	-1.143707	-0.983988
H	3.658673	-5.442219	0.092184
H	4.155671	-3.798247	-0.281952
H	4.077209	-4.337879	1.402468
H	1.361366	-5.867512	1.173441
H	0.302816	-4.507303	1.530449
H	1.765768	-4.771098	2.492962
H	1.852152	-0.422415	1.726806
H	-5.933811	1.136242	1.103325
H	-4.210954	-2.337524	-0.709124
H	-6.154068	-1.207589	0.332500
H	1.856063	4.840523	-1.998819
H	3.340048	4.868469	-1.032347
H	1.791884	5.279009	-0.274333

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.329900
O1	C13	1.443667
O2	C22	1.412816
O2	C10	1.350576
O3	C21	1.209076
N4	H27	1.008412
N4	N5	1.362702
N4	C7	1.393408
N5	C21	1.359205
N5	H36	1.013583
C6	C8	1.398652
C6	C11	1.387346
C6	C9	1.476431
C7	C8	1.384893
C7	C10	1.408419
C8	H23	1.082676
C9	C15	1.396529
C9	C14	1.396120
C10	C12	1.383678
C11	H24	1.082490
C11	C12	1.391620
C12	H25	1.081936
C13	C17	1.513236
C13	C16	1.515438
C13	H26	1.092453
C14	H28	1.083241
C14	C18	1.386980
C15	H29	1.083377
C15	C19	1.386809
C16	H31	1.090213
C16	H30	1.090579
C16	H32	1.091565
C17	H35	1.091536
C17	H33	1.089952
C17	H34	1.090808
C18	C20	1.388398
C18	H37	1.082687
C19	C20	1.388175
C19	H38	1.082719
C20	H39	1.082469
C22	H42	1.093370
C22	H41	1.087993
C22	H40	1.093299

Solvation input


CPCM Dielectric	-0.03385852Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13984277	Eh
Nuclear Repulsion	1732.33167089	Eh
Electronic Energy	-2727.47151366	Eh
One Electron Energy	-4794.74411398	Eh
Two Electron Energy	2067.27260031	Eh
Potential Energy	-1985.92540057	Eh
Kinetic Energy	990.78555780	Eh
Virial Ratio	2.00439478
Dispersion correction	-0.017052530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52750	-3.43857	0.08893
y	-10.10941	10.79464	0.68523
z	3.57581	-2.07950	1.49631
μ [Debye]			4.18925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13984277	Eh
Final Single Point Energy	-995.1568953
CPCM Dielectric	-0.03385852	Eh
Nuclear Repulsion	1732.33167089	Eh
Dispersion correction	-0.017052530	Eh

Report data

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