Bifenazate_CONF64_octanol

Title:	Bifenazate_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344891
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_CONF64_octanol
O	2.239465	-1.400142	0.388330
O	2.365360	2.477731	-0.210466
O	1.840346	-3.193823	-0.925688
N	1.847335	0.261870	-1.583364
N	1.787968	-1.093634	-1.758133
C	-1.506411	0.987537	-0.154905
C	0.813119	0.868636	-0.865629
C	-0.474911	0.359694	-0.859281
C	-2.876913	0.437707	-0.184950
C	1.087224	2.047376	-0.148940
C	-1.214691	2.143874	0.556885
C	0.072316	2.670254	0.558420
C	2.407508	-2.197795	1.580587
C	-3.412140	-0.088252	-1.362686
C	-3.676987	0.442044	0.959823
C	3.814447	-2.755780	1.640745
C	2.095838	-1.272785	2.737228
C	-4.704333	-0.591840	-1.395578
C	-4.969566	-0.060122	0.927047
C	-5.490001	-0.579059	-0.250906
C	1.948893	-1.997242	-0.755660
C	2.750093	3.575070	0.592528
H	-0.679766	-0.558161	-1.397018
H	-1.992749	2.665449	1.099488
H	0.264471	3.575591	1.119192
H	1.682626	-3.015091	1.564803
H	2.774750	0.586162	-1.348826
H	-2.822486	-0.084820	-2.271480
H	-3.280311	0.824581	1.892490
H	3.941865	-3.329690	2.559530
H	4.026651	-3.423855	0.805856
H	4.556806	-1.955378	1.641878
H	2.793628	-0.433960	2.779412
H	2.174672	-1.819253	3.677182
H	1.082186	-0.875355	2.668831
H	1.560286	-1.439173	-2.678512
H	-5.101154	-0.986964	-2.322345
H	-5.569444	-0.051630	1.828389
H	-6.499119	-0.970028	-0.276526
H	2.228528	4.492952	0.308742
H	3.816335	3.718076	0.429684
H	2.580560	3.381932	1.655337

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	C13	1.444287
O1	C21	1.322752
O2	C22	1.413143
O2	C10	1.350045
O3	C21	1.213465
N4	N5	1.368013
N4	H27	1.010085
N4	C7	1.397466
N5	H36	1.009125
N5	C21	1.359175
C6	C8	1.397972
C6	C11	1.388834
C6	C9	1.476987
C7	C8	1.384949
C7	C10	1.406487
C8	H23	1.083321
C9	C15	1.396654
C9	C14	1.396482
C10	C12	1.385054
C11	C12	1.390491
C11	H24	1.082512
C12	H25	1.082139
C13	C17	1.513473
C13	C16	1.514742
C13	H26	1.092555
C14	H28	1.083333
C14	C18	1.387244
C15	H29	1.083307
C15	C19	1.387085
C16	H30	1.090768
C16	H32	1.091669
C16	H31	1.090135
C17	H33	1.091933
C17	H34	1.090117
C17	H35	1.090926
C18	H37	1.082814
C18	C20	1.388421
C19	H38	1.082748
C19	C20	1.388424
C20	H39	1.082512
C22	H40	1.093193
C22	H42	1.093438
C22	H41	1.088045

Solvation input


CPCM Dielectric	-0.02999423Eh
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	-995.13846693	Eh
Nuclear Repulsion	1787.97749223	Eh
Electronic Energy	-2783.11595916	Eh
One Electron Energy	-4905.86993035	Eh
Two Electron Energy	2122.75397119	Eh
Potential Energy	-1985.91687162	Eh
Kinetic Energy	990.77840469	Eh
Virial Ratio	2.00440064
Dispersion correction	-0.018810900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09679	-6.35835	0.73845
y	0.07700	1.47143	1.54843
z	12.98191	-11.91226	1.06965
μ [Debye]			5.13863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13846693	Eh
Final Single Point Energy	-995.15727783
CPCM Dielectric	-0.02999423	Eh
Nuclear Repulsion	1787.97749223	Eh
Dispersion correction	-0.018810900	Eh

Report data

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