triflumizole_E_CONF362_gas

Title:	triflumizole_E_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211702
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_CONF362_gas
Cl	-5.217824	0.973931	0.942345
F	-1.874707	-0.476561	-2.693007
F	0.033611	0.055133	-1.857933
F	-0.663763	-1.977783	-1.746702
O	2.200663	1.528423	-0.084593
N	2.552311	-1.121690	0.882511
N	0.283879	-1.145755	0.835617
N	3.937135	-2.842241	0.844011
C	1.335457	-0.449064	0.876430
C	1.396719	1.058040	0.948953
C	2.273502	2.934841	-0.139789
C	-0.990591	-0.598477	0.839164
C	3.085252	3.340966	-1.351715
C	-1.705251	-0.400319	-0.348392
C	-1.618591	-0.316749	2.050406
C	-3.004625	0.084469	-0.309231
C	3.820764	-0.615748	1.104500
C	2.457691	2.914745	-2.671230
C	2.702867	-2.480307	0.733464
C	-1.052722	-0.705623	-1.665268
C	-2.912909	0.167629	2.090012
C	-3.601874	0.369616	0.906186
C	4.644565	-1.690254	1.080450
H	1.785900	1.348598	1.939221
H	0.376830	1.456184	0.885678
H	2.733396	3.329739	0.778318
H	1.263370	3.366434	-0.202723
H	3.194293	4.428134	-1.323614
H	4.094220	2.930417	-1.262833
H	-1.082026	-0.496747	2.972590
H	-3.559479	0.245505	-1.222168
H	4.023964	0.430383	1.236367
H	3.061412	3.250459	-3.513849
H	2.364292	1.832502	-2.740292
H	1.460809	3.342210	-2.790990
H	1.858413	-3.122145	0.544047
H	-3.383387	0.383768	3.039207
H	5.714214	-1.702632	1.213789

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	1.725630
F2	C20	1.335805
F3	C20	1.340145
F4	C20	1.332783
O5	C11	1.409384
O5	C10	1.391332
N6	C9	1.390394
N6	C17	1.383557
N6	C19	1.375035
N7	C12	1.387011
N7	C9	1.262086
N8	C23	1.372383
N8	C19	1.290982
C9	C10	1.510091
C10	H24	1.102958
C10	H25	1.096675
C11	C13	1.514147
C11	H27	1.100273
C11	H26	1.100167
C12	C14	1.400105
C12	C15	1.393148
C13	C18	1.522044
C13	H28	1.092984
C13	H29	1.092917
C14	C20	1.501055
C14	C16	1.387417
C15	C21	1.382552
C15	H30	1.082000
C16	C22	1.383927
C16	H31	1.080393
C17	C23	1.354175
C17	H32	1.073811
C18	H35	1.091257
C18	H33	1.089582
C18	H34	1.088459
C19	H36	1.077468
C21	C22	1.384527
C21	H37	1.081220
C23	H38	1.077999

Total SCF energy

	Value	Units
Total Energy	-1579.95518910	Eh
Nuclear Repulsion	2159.22208717	Eh
Electronic Energy	-3739.17727627	Eh
One Electron Energy	-6460.34814580	Eh
Two Electron Energy	2721.17086953	Eh
Potential Energy	-3154.90667857	Eh
Kinetic Energy	1574.95148946	Eh
Virial Ratio	2.00317705
Dispersion correction	-0.018555218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.71715	-31.83879	-0.12164
y	20.44777	-18.47379	1.97398
z	4.23204	-3.27184	0.96020
μ [Debye]			5.58813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9551891	Eh
Final Single Point Energy	-1579.97374432
Nuclear Repulsion	2159.22208717	Eh
Dispersion correction	-0.018555218	Eh

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