Bifenazate_CONF362_octanol

Title:	Bifenazate_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344901
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_CONF362_octanol
O	2.083545	-2.685288	0.911509
O	2.161728	3.248186	-0.568307
O	2.469168	-1.772164	-1.119588
N	2.091176	0.678187	0.047643
N	2.077165	-0.500495	0.729899
C	-1.542064	1.412788	-0.220471
C	0.883841	1.352371	-0.120006
C	-0.344602	0.723886	0.000281
C	-2.837530	0.718303	-0.080372
C	0.924392	2.715378	-0.472993
C	-1.482356	2.755643	-0.565354
C	-0.256770	3.402993	-0.687488
C	2.288348	-4.030695	0.430274
C	-3.041541	-0.225898	0.928119
C	-3.893941	0.991644	-0.951634
C	3.768440	-4.357273	0.422612
C	1.498658	-4.931865	1.354278
C	-4.260367	-0.874219	1.061259
C	-5.113742	0.345486	-0.817361
C	-5.303222	-0.590940	0.189990
C	2.230414	-1.672568	0.061858
C	2.284899	4.619383	-0.884875
H	-0.377056	-0.329528	0.248515
H	-2.390385	3.324731	-0.717737
H	-0.245358	4.454017	-0.943846
H	1.885497	-4.111108	-0.581894
H	2.885875	1.256066	0.272895
H	-2.247482	-0.444190	1.631822
H	-3.756114	1.702630	-1.757129
H	3.918044	-5.381059	0.077872
H	4.328456	-3.702815	-0.245784
H	4.195040	-4.275574	1.424133
H	1.595308	-5.966777	1.026268
H	0.437262	-4.680592	1.346721
H	1.861366	-4.872229	2.382090
H	1.803511	-0.505481	1.705409
H	-4.397731	-1.597015	1.855553
H	-5.915773	0.568616	-1.509545
H	-6.255053	-1.095683	0.294491
H	3.350587	4.837783	-0.902700
H	1.809796	5.257177	-0.134674
H	1.864906	4.850877	-1.867212

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	1.330067
O1	C13	1.443486
O2	C22	1.412646
O2	C10	1.350544
O3	C21	1.209437
N4	H27	1.008082
N4	N5	1.361969
N4	C7	1.392942
N5	C21	1.357763
N5	H36	1.013179
C6	C9	1.476540
C6	C11	1.387721
C6	C8	1.399011
C7	C10	1.408557
C7	C8	1.385112
C8	H23	1.082753
C9	C15	1.396358
C9	C14	1.396492
C10	C12	1.383462
C11	H24	1.082404
C11	C12	1.391416
C12	H25	1.081897
C13	C17	1.513110
C13	C16	1.515712
C13	H26	1.092355
C14	H28	1.083226
C14	C18	1.386933
C15	H29	1.083199
C15	C19	1.386890
C16	H31	1.090269
C16	H30	1.090580
C16	H32	1.091653
C17	H35	1.091564
C17	H33	1.089942
C17	H34	1.090760
C18	H37	1.082685
C18	C20	1.388129
C19	C20	1.388363
C19	H38	1.082663
C20	H39	1.082436
C22	H41	1.093300
C22	H40	1.087983
C22	H42	1.093147

Solvation input


CPCM Dielectric	-0.03440705Eh
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	-995.13978934	Eh
Nuclear Repulsion	1725.90818342	Eh
Electronic Energy	-2721.04797276	Eh
One Electron Energy	-4781.88903986	Eh
Two Electron Energy	2060.84106709	Eh
Potential Energy	-1985.92696538	Eh
Kinetic Energy	990.78717604	Eh
Virial Ratio	2.00439309
Dispersion correction	-0.016889546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22441	-4.09141	0.13300
y	-10.10408	10.76060	0.65652
z	3.50816	-1.99049	1.51766
μ [Debye]			4.21664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13978934	Eh
Final Single Point Energy	-995.15667889
CPCM Dielectric	-0.03440705	Eh
Nuclear Repulsion	1725.90818342	Eh
Dispersion correction	-0.016889546	Eh

Report data

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