triflumizole_E_CONF311_octanol

Title:	triflumizole_E_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211562
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_CONF311_octanol
Cl	-5.314577	0.992862	0.768186
F	0.000204	-0.013460	-1.884838
F	-0.714481	-2.037464	-1.759930
F	-1.887453	-0.543331	-2.760971
O	2.217133	1.311962	-0.195044
N	2.422906	-1.256276	0.905611
N	0.157531	-1.204203	0.838141
N	4.553194	-1.736315	1.208968
C	1.227555	-0.537298	0.862607
C	1.354116	0.963786	0.846244
C	2.378118	2.708471	-0.340755
C	-1.102290	-0.619578	0.797318
C	3.441068	2.976708	-1.384252
C	-1.782884	-0.429347	-0.411495
C	-1.752205	-0.304993	1.988345
C	-3.077275	0.072466	-0.416595
C	2.548142	-2.618697	0.721829
C	3.610070	4.467458	-1.632675
C	3.675547	-0.784195	1.195365
C	-1.100227	-0.758114	-1.703868
C	-3.041859	0.193208	1.986787
C	-3.697478	0.378815	0.781098
C	3.863207	-2.885853	0.903978
H	1.724057	1.305754	1.825124
H	0.358853	1.406386	0.722927
H	2.668337	3.162794	0.617345
H	1.425681	3.169839	-0.637502
H	4.389167	2.544470	-1.054100
H	3.170508	2.475254	-2.317134
H	-1.241713	-0.466000	2.928601
H	-3.606924	0.228569	-1.345722
H	1.709498	-3.245367	0.474973
H	4.394410	4.655569	-2.366154
H	2.691270	4.916247	-2.014219
H	3.883182	4.999467	-0.719393
H	3.879111	0.253308	1.400625
H	-3.527039	0.431192	2.923469
H	4.356993	-3.842097	0.833210

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	1.729806
F2	C20	1.340973
F3	C20	1.337415
F4	C20	1.335411
O5	C11	1.413289
O5	C10	1.396533
N6	C9	1.395580
N6	C17	1.380453
N6	C19	1.369645
N7	C12	1.389461
N7	C9	1.261076
N8	C23	1.374969
N8	C19	1.294983
C9	C10	1.506499
C10	H24	1.100911
C10	H25	1.096198
C11	C13	1.513506
C11	H26	1.099360
C11	H27	1.099116
C12	C14	1.400223
C12	C15	1.392802
C13	C18	1.520727
C13	H29	1.093127
C13	H28	1.093033
C14	C20	1.498111
C14	C16	1.388269
C15	C21	1.382539
C15	H30	1.081946
C16	C22	1.383102
C16	H31	1.080821
C17	C23	1.354233
C17	H32	1.075629
C18	H35	1.091654
C18	H34	1.091412
C18	H33	1.090214
C19	H36	1.077025
C21	C22	1.384909
C21	H37	1.081392
C23	H38	1.078534

Solvation input


CPCM Dielectric	-0.02448508Eh
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	-1579.97887824	Eh
Nuclear Repulsion	2137.83913700	Eh
Electronic Energy	-3717.81801524	Eh
One Electron Energy	-6417.73482179	Eh
Two Electron Energy	2699.91680655	Eh
Potential Energy	-3154.90507694	Eh
Kinetic Energy	1574.92619870	Eh
Virial Ratio	2.00320820
Dispersion correction	-0.017947841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.19100	-35.00822	-0.81721
y	21.58173	-19.78052	1.80121
z	6.24273	-5.06614	1.17659
μ [Debye]			5.84975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97887824	Eh
Final Single Point Energy	-1579.99682608
CPCM Dielectric	-0.02448508	Eh
Nuclear Repulsion	2137.839137	Eh
Dispersion correction	-0.017947841	Eh

Report data

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