triflumizole_E_CONF215_octanol

Title:	triflumizole_E_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432892
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF215_octanol
Cl	-4.849622	1.745583	0.413187
F	-0.341462	-1.559220	-1.843587
F	-1.111548	-2.955471	-0.399567
F	-2.403994	-2.155076	-1.915326
O	2.428771	1.629253	0.102647
N	2.632921	-1.196277	0.679124
N	0.394140	-0.903375	0.927381
N	3.924526	-2.765634	1.533794
C	1.462913	-0.489644	0.399584
C	1.601384	0.690991	-0.526752
C	2.789106	2.723609	-0.722454
C	-0.822213	-0.252175	0.757386
C	1.676943	3.741644	-0.912378
C	-1.761663	-0.702969	-0.177103
C	-1.156057	0.818983	1.582058
C	-2.999769	-0.084507	-0.282876
C	3.902817	-0.977168	0.180044
C	2.160250	4.926510	-1.735633
C	2.719155	-2.294901	1.492826
C	-1.410246	-1.844861	-1.080214
C	-2.389514	1.435998	1.480968
C	-3.304725	0.979446	0.547266
C	4.673913	-1.951874	0.717936
H	0.606818	1.091166	-0.743563
H	2.021039	0.351916	-1.484500
H	3.140179	2.361801	-1.698913
H	3.641760	3.196197	-0.229550
H	0.816777	3.284752	-1.410067
H	1.331593	4.083293	0.067022
H	-0.442713	1.164435	2.318505
H	-3.727407	-0.420895	-1.008107
H	4.149534	-0.176312	-0.493165
H	1.368079	5.664030	-1.865204
H	3.002004	5.430472	-1.256816
H	2.484404	4.617634	-2.731304
H	1.860712	-2.687963	2.012212
H	-2.628615	2.268254	2.128951
H	5.729157	-2.114109	0.565178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.729639
F2	C20	1.344109
F3	C20	1.336396
F4	C20	1.334609
O5	C10	1.400374
O5	C11	1.417127
N6	C9	1.395131
N6	C19	1.369862
N6	C17	1.381928
N7	C9	1.261752
N7	C12	1.390135
N8	C23	1.374558
N8	C19	1.294676
C9	C10	1.507041
C10	H25	1.099256
C10	H24	1.093759
C11	C13	1.519662
C11	H27	1.092388
C11	H26	1.098922
C12	C15	1.392449
C12	C14	1.399661
C13	C18	1.521592
C13	H29	1.093259
C13	H28	1.093769
C14	C16	1.388016
C14	C20	1.497672
C15	C21	1.382875
C15	H30	1.081920
C16	H31	1.081006
C16	C22	1.383521
C17	H32	1.074919
C17	C23	1.354241
C18	H34	1.091693
C18	H35	1.091715
C18	H33	1.090073
C19	H36	1.077582
C21	H37	1.081527
C21	C22	1.384865
C23	H38	1.078515

Solvation input


CPCM Dielectric	-0.02354405Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97770048	Eh
Nuclear Repulsion	2134.53685868	Eh
Electronic Energy	-3714.51455916	Eh
One Electron Energy	-6410.74472045	Eh
Two Electron Energy	2696.23016129	Eh
Potential Energy	-3154.89977206	Eh
Kinetic Energy	1574.92207157	Eh
Virial Ratio	2.00321008
Dispersion correction	-0.018256575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.05659	-32.00371	0.05288
y	30.14902	-27.45722	2.69181
z	-2.03813	0.94971	-1.08842
μ [Debye]			7.38141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97770048	Eh
Final Single Point Energy	-1579.99595706
CPCM Dielectric	-0.02354405	Eh
Nuclear Repulsion	2134.53685868	Eh
Dispersion correction	-0.018256575	Eh

Report data

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