triflumizole_E_CONF94_octanol

Title:	triflumizole_E_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211496
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF94_octanol
Cl	-4.706301	1.706086	0.861458
F	-0.011184	-0.871032	-1.942399
F	-0.854358	-2.590855	-0.967272
F	-2.061943	-1.405728	-2.287993
O	0.945663	1.615525	0.020479
N	2.753290	-1.440501	0.763077
N	0.541081	-0.982681	0.951546
N	3.853442	-3.261421	1.338754
C	1.672510	-0.565435	0.596796
C	2.040466	0.764672	-0.015294
C	0.795336	2.468681	-1.097086
C	-0.660886	-0.297277	0.887149
C	1.808886	3.598906	-1.139187
C	-1.537049	-0.476929	-0.188732
C	-1.083381	0.471216	1.970735
C	-2.780447	0.143703	-0.196309
C	4.062312	-1.253736	0.363980
C	1.539754	4.536778	-2.306383
C	2.697091	-2.676673	1.345906
C	-1.121153	-1.333872	-1.342040
C	-2.317693	1.088271	1.966642
C	-3.159017	0.927718	0.875954
C	4.715430	-2.383772	0.728519
H	2.392854	0.574696	-1.038998
H	2.892946	1.178515	0.538341
H	-0.215666	2.875166	-1.019346
H	0.839345	1.889644	-2.028998
H	1.769563	4.153917	-0.197981
H	2.821555	3.193327	-1.225306
H	-0.426112	0.592958	2.821195
H	-3.455615	0.019562	-1.031340
H	4.412342	-0.366961	-0.134829
H	2.277527	5.338397	-2.344083
H	1.580493	4.010721	-3.262172
H	0.555199	5.001638	-2.227605
H	1.780936	-3.074393	1.750269
H	-2.618466	1.693690	2.811066
H	5.758533	-2.616258	0.583010

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	1.732095
F2	C20	1.344129
F3	C20	1.338520
F4	C20	1.336067
O5	C11	1.414010
O5	C10	1.387020
N6	C9	1.400527
N6	C17	1.381194
N6	C19	1.367834
N7	C12	1.385154
N7	C9	1.257010
N8	C23	1.373200
N8	C19	1.295812
C9	C10	1.509712
C10	H24	1.099199
C10	H25	1.097497
C11	C13	1.518705
C11	H27	1.098035
C11	H26	1.092428
C12	C14	1.399091
C12	C15	1.394002
C13	C18	1.521309
C13	H29	1.094262
C13	H28	1.093367
C14	C20	1.495808
C14	C16	1.389705
C15	C21	1.379964
C15	H30	1.081714
C16	C22	1.381211
C16	H31	1.080990
C17	C23	1.355151
C17	H32	1.075965
C18	H34	1.091755
C18	H35	1.091627
C18	H33	1.090102
C19	H36	1.077511
C21	C22	1.386796
C21	H37	1.081688
C23	H38	1.078558

Solvation input


CPCM Dielectric	-0.02490922Eh
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	-1579.97535381	Eh
Nuclear Repulsion	2172.28972233	Eh
Electronic Energy	-3752.26507614	Eh
One Electron Energy	-6486.69642701	Eh
Two Electron Energy	2734.43135088	Eh
Potential Energy	-3154.90306344	Eh
Kinetic Energy	1574.92770963	Eh
Virial Ratio	2.00320500
Dispersion correction	-0.019133928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.37813	-27.25643	1.12170
y	25.19091	-22.55570	2.63520
z	-1.90886	1.43813	-0.47073
μ [Debye]			7.37739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97535381	Eh
Final Single Point Energy	-1579.99448774
CPCM Dielectric	-0.02490922	Eh
Nuclear Repulsion	2172.28972233	Eh
Dispersion correction	-0.019133928	Eh

Report data

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