Bifenazate_CONF299_octanol

Title:	Bifenazate_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344912
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_CONF299_octanol
O	2.353843	-2.014427	-0.223098
O	2.250212	2.900360	0.089858
O	1.622938	-3.005829	1.667150
N	1.937975	0.365373	0.783961
N	1.747357	-0.765681	1.522187
C	-1.561915	1.271274	-0.078540
C	0.812877	1.092165	0.400765
C	-0.452997	0.531570	0.346496
C	-2.903319	0.654079	-0.115749
C	0.985003	2.435244	0.011093
C	-1.374146	2.594251	-0.453002
C	-0.109375	3.172308	-0.405905
C	2.614195	-3.283764	-0.863679
C	-3.322789	-0.217816	0.891113
C	-3.790145	0.935746	-1.157083
C	2.570570	-3.016366	-2.352401
C	3.954123	-3.830211	-0.413729
C	-4.588534	-0.784396	0.860651
C	-5.055693	0.369454	-1.187851
C	-5.461622	-0.492974	-0.178601
C	1.890188	-2.017214	1.014726
C	2.499958	4.243409	-0.271415
H	-0.584870	-0.507478	0.620983
H	-2.214614	3.202354	-0.761812
H	0.000568	4.209701	-0.692888
H	1.818669	-3.984120	-0.599202
H	2.725297	0.912742	1.098266
H	-2.662818	-0.440062	1.720788
H	-3.482354	1.590278	-1.963323
H	1.605030	-2.612285	-2.658557
H	3.351412	-2.318363	-2.659233
H	2.725394	-3.949510	-2.894257
H	4.151114	-4.776782	-0.918626
H	3.981282	-4.021315	0.658904
H	4.764405	-3.143385	-0.664490
H	1.311886	-0.692305	2.434376
H	-4.895571	-1.450317	1.657198
H	-5.723912	0.597537	-2.008580
H	-6.449510	-0.934815	-0.201879
H	2.247581	4.438350	-1.317162
H	3.566787	4.406928	-0.134742
H	1.954257	4.946510	0.363689

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	1.321814
O1	C13	1.445456
O2	C22	1.413036
O2	C10	1.350293
O3	C21	1.214265
N4	N5	1.364037
N4	H27	1.009097
N4	C7	1.393166
N5	C21	1.358032
N5	H36	1.013463
C6	C9	1.477051
C6	C11	1.387713
C6	C8	1.399113
C7	C10	1.409018
C7	C8	1.385514
C8	H23	1.082753
C9	C15	1.396486
C9	C14	1.396398
C10	C12	1.383768
C11	C12	1.391407
C11	H24	1.082377
C12	H25	1.081957
C13	C16	1.513175
C13	C17	1.515410
C13	H26	1.092386
C14	C18	1.387102
C14	H28	1.083197
C15	H29	1.083130
C15	C19	1.386811
C16	H30	1.090541
C16	H32	1.090108
C16	H31	1.091361
C17	H35	1.091406
C17	H34	1.089862
C17	H33	1.090744
C18	H37	1.082686
C18	C20	1.388256
C19	H38	1.082652
C19	C20	1.388217
C20	H39	1.082445
C22	H41	1.087907
C22	H40	1.093290
C22	H42	1.093388

Solvation input


CPCM Dielectric	-0.03163877Eh
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	-995.13883007	Eh
Nuclear Repulsion	1742.35709739	Eh
Electronic Energy	-2737.49592746	Eh
One Electron Energy	-4814.66552278	Eh
Two Electron Energy	2077.16959532	Eh
Potential Energy	-1985.91775885	Eh
Kinetic Energy	990.77892877	Eh
Virial Ratio	2.00440048
Dispersion correction	-0.017218021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80661	-7.13108	0.67553
y	-4.26975	5.94525	1.67550
z	-8.35688	7.78560	-0.57128
μ [Debye]			4.81603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13883007	Eh
Final Single Point Energy	-995.15604809
CPCM Dielectric	-0.03163877	Eh
Nuclear Repulsion	1742.35709739	Eh
Dispersion correction	-0.017218021	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License