triflumizole_E_CONF373_gas

Title:	triflumizole_E_CONF373_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211698
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_CONF373_gas
Cl	-5.233482	1.266179	-0.433788
F	-0.018525	-0.792764	1.753770
F	-1.938004	-1.594875	2.296290
F	-0.735721	-2.596233	0.824155
O	2.241794	1.192346	0.716131
N	2.497649	-0.825201	-1.252823
N	0.229634	-0.813598	-1.208205
N	3.837592	-2.439254	-1.945317
C	1.297289	-0.189810	-0.955372
C	1.389745	1.205202	-0.384357
C	2.294642	2.425621	1.393918
C	-1.032865	-0.286479	-0.981090
C	3.254309	2.311271	2.559451
C	-1.751201	-0.573652	0.185877
C	-1.648085	0.475252	-1.972360
C	-3.042312	-0.091689	0.347972
C	3.776575	-0.297585	-1.275397
C	3.356301	3.619576	3.330199
C	2.614156	-2.128878	-1.674756
C	-1.111416	-1.396305	1.265931
C	-2.933876	0.956663	-1.811007
C	-3.627325	0.671839	-0.646859
C	4.572182	-1.304588	-1.707526
H	0.380665	1.540224	-0.115528
H	1.745886	1.889068	-1.172975
H	1.293864	2.705925	1.754530
H	2.621025	3.227260	0.713169
H	2.918995	1.510115	3.221692
H	4.238969	2.018128	2.187645
H	-1.108342	0.675241	-2.888550
H	-3.600551	-0.305688	1.247862
H	4.005029	0.707053	-0.973200
H	4.047190	3.526510	4.166980
H	3.717950	4.432033	2.697833
H	2.390561	3.923057	3.737360
H	1.755135	-2.775270	-1.746868
H	-3.394516	1.548264	-2.590043
H	5.639701	-1.282651	-1.855764

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	1.725798
F2	C20	1.340395
F3	C20	1.335783
F4	C20	1.332719
O5	C11	1.408245
O5	C10	1.391843
N6	C9	1.390346
N6	C17	1.383669
N6	C19	1.375200
N7	C12	1.386845
N7	C9	1.262111
N8	C23	1.372455
N8	C19	1.290865
C9	C10	1.510187
C10	H25	1.102918
C10	H24	1.096700
C11	C13	1.514102
C11	H27	1.101168
C11	H26	1.100076
C12	C14	1.400102
C12	C15	1.393322
C13	C18	1.521879
C13	H29	1.092579
C13	H28	1.092177
C14	C20	1.500866
C14	C16	1.387635
C15	C21	1.382407
C15	H30	1.081999
C16	C22	1.383801
C16	H31	1.080383
C17	C23	1.354172
C17	H32	1.073691
C18	H34	1.091221
C18	H35	1.091116
C18	H33	1.089124
C19	H36	1.077469
C21	C22	1.384643
C21	H37	1.081239
C23	H38	1.077985

Total SCF energy

	Value	Units
Total Energy	-1579.95514211	Eh
Nuclear Repulsion	2135.93914319	Eh
Electronic Energy	-3715.89428530	Eh
One Electron Energy	-6413.72523111	Eh
Two Electron Energy	2697.83094581	Eh
Potential Energy	-3154.90290617	Eh
Kinetic Energy	1574.94776406	Eh
Virial Ratio	2.00317939
Dispersion correction	-0.017862267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.39069	-34.45111	-0.06041
y	24.79523	-22.56864	2.22659
z	3.70228	-3.70196	0.00033
μ [Debye]			5.66163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95514211	Eh
Final Single Point Energy	-1579.97300438
Nuclear Repulsion	2135.93914319	Eh
Dispersion correction	-0.017862267	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License