triflumizole_E_CONF18_octanol

Title:	triflumizole_E_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432903
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_CONF18_octanol
Cl	-4.386360	2.148847	-0.315901
F	-2.001578	-1.829823	1.925720
F	-0.762671	-2.683562	0.394580
F	0.071015	-1.286228	1.798403
O	1.167749	1.397334	0.622576
N	2.871293	-1.370787	-0.974399
N	0.697950	-0.737568	-1.084760
N	3.886308	-3.034832	-2.003042
C	1.831475	-0.515351	-0.588351
C	2.237949	0.549949	0.398062
C	1.233995	2.125057	1.831787
C	-0.472659	-0.033991	-0.852192
C	-0.054698	2.899329	2.005204
C	-1.372496	-0.422649	0.146288
C	-0.838490	0.995458	-1.716576
C	-2.574684	0.253057	0.310177
C	4.181129	-1.365236	-0.536327
C	-0.297485	3.940558	0.923599
C	2.761333	-2.407880	-1.859336
C	-1.020717	-1.551923	1.061595
C	-2.034655	1.666723	-1.558663
C	-2.893013	1.299137	-0.534820
C	4.781589	-2.394526	-1.182120
H	3.111103	1.087229	0.001334
H	2.574067	0.047294	1.316922
H	2.093015	2.810752	1.822786
H	1.379146	1.440757	2.678292
H	-0.891177	2.196204	2.042956
H	-0.012899	3.384774	2.983761
H	-0.164899	1.280455	-2.513652
H	-3.265066	-0.027745	1.093072
H	4.567716	-0.657358	0.176120
H	0.497653	4.689320	0.906947
H	-0.354144	3.488540	-0.066168
H	-1.238337	4.465760	1.093700
H	1.832473	-2.637620	-2.354659
H	-2.289417	2.476504	-2.229006
H	5.808841	-2.712679	-1.100794

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	1.732056
F2	C20	1.336424
F3	C20	1.338695
F4	C20	1.343636
O5	C10	1.383400
O5	C11	1.412855
N6	C9	1.400723
N6	C17	1.381162
N6	C19	1.367760
N7	C9	1.257251
N7	C12	1.385436
N8	C23	1.373111
N8	C19	1.295874
C9	C10	1.507679
C10	H25	1.099973
C10	H24	1.099300
C11	H27	1.098138
C11	H26	1.099170
C11	C13	1.513374
C12	C15	1.393111
C12	C14	1.399187
C13	C18	1.520846
C13	H29	1.093150
C13	H28	1.093392
C14	C16	1.388774
C14	C20	1.495592
C15	H30	1.081794
C15	C21	1.380704
C16	C22	1.381896
C16	H31	1.080926
C17	H32	1.076161
C17	C23	1.355374
C18	H35	1.090859
C18	H34	1.089573
C18	H33	1.092322
C19	H36	1.077454
C21	C22	1.385696
C21	H37	1.081669
C23	H38	1.078463

Solvation input


CPCM Dielectric	-0.02390269Eh
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	-1579.97623816	Eh
Nuclear Repulsion	2216.95177964	Eh
Electronic Energy	-3796.92801780	Eh
One Electron Energy	-6576.10937592	Eh
Two Electron Energy	2779.18135813	Eh
Potential Energy	-3154.91005693	Eh
Kinetic Energy	1574.93381878	Eh
Virial Ratio	2.00320167
Dispersion correction	-0.021448665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.36443	-20.20190	1.16253
y	22.54330	-20.17953	2.36378
z	2.07985	-0.99114	1.08871
μ [Debye]			7.24488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97623816	Eh
Final Single Point Energy	-1579.99768682
CPCM Dielectric	-0.02390269	Eh
Nuclear Repulsion	2216.95177964	Eh
Dispersion correction	-0.021448665	Eh

Report data

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