triflumizole_E_CONF72_octanol

Title:	triflumizole_E_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211514
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_CONF72_octanol
Cl	-5.173073	1.490992	-0.095907
F	-0.595106	-2.131337	1.441460
F	-2.585552	-2.823082	1.027417
F	-1.074327	-2.940669	-0.492272
O	2.237369	1.527948	1.394374
N	2.579474	-0.668532	-0.434516
N	0.348151	-0.461104	-0.791944
N	4.112199	-1.537957	-1.759563
C	1.323117	-0.208456	-0.031769
C	1.272992	0.527430	1.292037
C	2.008565	2.641509	0.549376
C	-0.938143	0.011734	-0.561050
C	3.149181	3.622702	0.703565
C	-1.916875	-0.803200	0.019824
C	-1.300971	1.281161	-1.004611
C	-3.218667	-0.343730	0.164087
C	3.736873	-0.767685	0.314022
C	4.494415	3.068671	0.259214
C	2.878519	-1.152307	-1.679956
C	-1.547127	-2.174725	0.495322
C	-2.596730	1.742658	-0.861779
C	-3.549117	0.925696	-0.275807
C	4.657789	-1.308078	-0.519511
H	1.454769	-0.189573	2.097656
H	0.259789	0.917628	1.441270
H	1.055301	3.119995	0.809659
H	1.937177	2.328436	-0.502389
H	2.896917	4.503744	0.108193
H	3.200920	3.961163	1.742148
H	-0.559530	1.911223	-1.478164
H	-3.978460	-0.964522	0.617749
H	3.808751	-0.470064	1.344008
H	5.268574	3.834697	0.319623
H	4.816471	2.230245	0.876430
H	4.457864	2.719704	-0.774702
H	2.145008	-1.183006	-2.468750
H	-2.855150	2.733438	-1.209885
H	5.686147	-1.544779	-0.296530

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	1.728918
F2	C20	1.342909
F3	C20	1.334848
F4	C20	1.336245
O5	C11	1.416471
O5	C10	1.393389
N6	C9	1.397250
N6	C17	1.381924
N6	C19	1.369156
N7	C12	1.389763
N7	C9	1.261846
N8	C23	1.374133
N8	C19	1.295002
C9	C10	1.515422
C10	H25	1.095949
C10	H24	1.093690
C11	C13	1.512455
C11	H27	1.099691
C11	H26	1.097911
C12	C14	1.399803
C12	C15	1.392780
C13	C18	1.521201
C13	H29	1.093566
C13	H28	1.092859
C14	C20	1.497963
C14	C16	1.388015
C15	C21	1.382885
C15	H30	1.082112
C16	C22	1.383527
C16	H31	1.080961
C17	C23	1.354580
C17	H32	1.074531
C18	H35	1.091832
C18	H33	1.090765
C18	H34	1.089786
C19	H36	1.077579
C21	C22	1.384858
C21	H37	1.081482
C23	H38	1.078549

Solvation input


CPCM Dielectric	-0.02291484Eh
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	-1579.97869647	Eh
Nuclear Repulsion	2152.42345448	Eh
Electronic Energy	-3732.40215096	Eh
One Electron Energy	-6446.34343253	Eh
Two Electron Energy	2713.94128157	Eh
Potential Energy	-3154.90699748	Eh
Kinetic Energy	1574.92830101	Eh
Virial Ratio	2.00320675
Dispersion correction	-0.020042991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.67816	-39.13466	-0.45650
y	27.78410	-25.57818	2.20591
z	0.66080	0.29864	0.95945
μ [Debye]			6.22350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97869647	Eh
Final Single Point Energy	-1579.99873947
CPCM Dielectric	-0.02291484	Eh
Nuclear Repulsion	2152.42345448	Eh
Dispersion correction	-0.020042991	Eh

Report data

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