Bifenazate_CONF270_octanol

Title:	Bifenazate_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344927
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_CONF270_octanol
O	2.242821	-1.891928	0.295828
O	2.387961	3.017420	-0.241422
O	1.834180	-2.933618	-1.664260
N	2.212530	0.445566	-0.857168
N	2.112232	-0.702282	-1.585888
C	-1.332899	1.193674	-0.039022
C	1.048642	1.131610	-0.521418
C	-0.188635	0.510275	-0.461911
C	-2.625995	0.485773	0.049328
C	1.148004	2.488375	-0.156872
C	-1.215569	2.530849	0.313493
C	0.016337	3.174760	0.247829
C	2.011200	-3.096030	1.059595
C	-3.495942	0.724466	1.115371
C	-3.004386	-0.450195	-0.915770
C	2.781232	-2.930915	2.351329
C	0.523226	-3.274629	1.290482
C	-4.703269	0.049173	1.214169
C	-4.211488	-1.126254	-0.816964
C	-5.066197	-0.880674	0.249328
C	2.044478	-1.932204	-1.011751
C	2.563731	4.381953	0.079644
H	-0.273118	-0.536536	-0.724192
H	-2.085221	3.095913	0.623866
H	0.071575	4.221481	0.516453
H	2.409736	-3.951940	0.510633
H	3.006032	1.010387	-1.117041
H	-3.215981	1.428517	1.889482
H	-2.357533	-0.641320	-1.763503
H	2.420360	-2.078389	2.929970
H	2.659516	-3.824339	2.963783
H	3.848396	-2.798370	2.168580
H	-0.026199	-3.403936	0.357239
H	0.102345	-2.419653	1.823216
H	0.348302	-4.165108	1.895173
H	1.823035	-0.643309	-2.555510
H	-5.357672	0.242853	2.054701
H	-4.486755	-1.844180	-1.579293
H	-6.006556	-1.410996	0.328405
H	1.979305	5.035000	-0.574187
H	3.619687	4.600985	-0.064809
H	2.302786	4.593941	1.119954

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	1.444593
O1	C21	1.323150
O2	C22	1.412773
O2	C10	1.350752
O3	C21	1.213599
N4	H27	1.008069
N4	C7	1.392128
N4	N5	1.363322
N5	H36	1.013548
N5	C21	1.359019
C6	C11	1.387829
C6	C9	1.476830
C6	C8	1.398288
C7	C10	1.408395
C7	C8	1.385804
C8	H23	1.082470
C9	C14	1.396506
C9	C15	1.396650
C10	C12	1.384044
C11	C12	1.391591
C11	H24	1.082554
C12	H25	1.082051
C13	C17	1.516335
C13	C16	1.512874
C13	H26	1.092141
C14	C18	1.386874
C14	H28	1.083196
C15	H29	1.083328
C15	C19	1.387052
C16	H32	1.090782
C16	H30	1.091721
C16	H31	1.090010
C17	H34	1.091756
C17	H35	1.090506
C17	H33	1.090656
C18	H37	1.082705
C18	C20	1.388254
C19	C20	1.388458
C19	H38	1.082744
C20	H39	1.082483
C22	H41	1.088065
C22	H42	1.093287
C22	H40	1.093398

Solvation input


CPCM Dielectric	-0.03139323Eh
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	-995.13814409	Eh
Nuclear Repulsion	1777.71369202	Eh
Electronic Energy	-2772.85183611	Eh
One Electron Energy	-4885.38155753	Eh
Two Electron Energy	2112.52972142	Eh
Potential Energy	-1985.91688305	Eh
Kinetic Energy	990.77873896	Eh
Virial Ratio	2.00439998
Dispersion correction	-0.018509851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.84328	-0.51230	0.33099
y	-3.28591	5.00444	1.71853
z	10.12784	-9.49038	0.63746
μ [Debye]			4.73435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13814409	Eh
Final Single Point Energy	-995.15665394
CPCM Dielectric	-0.03139323	Eh
Nuclear Repulsion	1777.71369202	Eh
Dispersion correction	-0.018509851	Eh

Report data

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