Bifenazate_CONF13_octanol

Title:	Bifenazate_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344949
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_CONF13_octanol
O	2.036111	-1.551000	-0.257281
O	2.435609	2.614415	0.011999
O	1.836430	-3.071825	1.400480
N	1.972112	0.443561	1.443323
N	1.871936	-0.858713	1.842830
C	-1.419448	1.079998	0.057214
C	0.913191	1.003656	0.730615
C	-0.369101	0.481718	0.761307
C	-2.774152	0.492074	0.089157
C	1.160854	2.169805	-0.017634
C	-1.154035	2.225193	-0.682073
C	0.126468	2.766253	-0.717465
C	1.975011	-2.547349	-1.301008
C	-3.908950	1.306263	0.070759
C	-2.958028	-0.892032	0.127575
C	1.318677	-1.872084	-2.484557
C	3.370677	-3.047593	-1.605384
C	-5.181966	0.756608	0.083812
C	-4.231265	-1.442081	0.147066
C	-5.350303	-0.620846	0.123031
C	1.915230	-1.927891	1.005022
C	2.784188	3.726449	-0.787040
H	-0.562556	-0.399033	1.360449
H	-1.934038	2.698686	-1.263793
H	0.301737	3.652850	-1.312154
H	1.349850	-3.376574	-0.964911
H	2.893553	0.693701	1.113353
H	-3.799684	2.383828	0.064989
H	-2.098816	-1.551925	0.121015
H	0.309645	-1.536313	-2.240781
H	1.894950	-1.010385	-2.826257
H	1.244840	-2.574203	-3.315031
H	3.826777	-3.525294	-0.738203
H	4.020921	-2.236315	-1.935539
H	3.330218	-3.789474	-2.403852
H	1.803984	-1.036667	2.833485
H	-6.045535	1.409364	0.071577
H	-4.348178	-2.518139	0.172296
H	-6.343921	-1.049993	0.134216
H	2.609113	3.536837	-1.849605
H	3.847923	3.895625	-0.633761
H	2.241758	4.628641	-0.492025

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	1.322901
O1	C13	1.444234
O2	C22	1.413008
O2	C10	1.350391
O3	C21	1.212923
N4	N5	1.365855
N4	H27	1.010200
N4	C7	1.393906
N5	H36	1.008802
N5	C21	1.359021
C6	C11	1.388690
C6	C9	1.477125
C6	C8	1.398898
C7	C10	1.407522
C7	C8	1.384787
C8	H23	1.082644
C9	C15	1.396795
C9	C14	1.396785
C10	C12	1.384004
C11	C12	1.390571
C11	H24	1.082127
C12	H25	1.081863
C13	H26	1.091513
C13	C16	1.512463
C13	C17	1.513530
C14	C18	1.386673
C14	H28	1.083106
C15	H29	1.083396
C15	C19	1.387107
C16	H32	1.090005
C16	H31	1.091501
C16	H30	1.091015
C17	H35	1.090677
C17	H34	1.090867
C17	H33	1.090059
C18	H37	1.082586
C18	C20	1.388256
C19	H38	1.082685
C19	C20	1.388255
C20	H39	1.082390
C22	H42	1.093259
C22	H41	1.087955
C22	H40	1.093457

Solvation input


CPCM Dielectric	-0.02983205Eh
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	-995.13862452	Eh
Nuclear Repulsion	1794.19709856	Eh
Electronic Energy	-2789.33572308	Eh
One Electron Energy	-4918.23181750	Eh
Two Electron Energy	2128.89609442	Eh
Potential Energy	-1985.93084476	Eh
Kinetic Energy	990.79222023	Eh
Virial Ratio	2.00438680
Dispersion correction	-0.019118883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.76466	-4.06778	0.69687
y	-1.89903	3.29079	1.39176
z	-13.03760	11.80049	-1.23711
μ [Debye]			5.05368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13862452	Eh
Final Single Point Energy	-995.15774341
CPCM Dielectric	-0.02983205	Eh
Nuclear Repulsion	1794.19709856	Eh
Dispersion correction	-0.019118883	Eh

Report data

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