triflumizole_E_CONF377_gas

Title:	triflumizole_E_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211695
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_CONF377_gas
Cl	-5.222226	1.251834	-0.419231
F	-0.700596	-2.554733	0.902666
F	0.018354	-0.729657	1.788163
F	-1.895471	-1.524600	2.360811
O	2.242402	1.289987	0.674715
N	2.520052	-0.811909	-1.209047
N	0.252066	-0.808782	-1.162996
N	3.869404	-2.453377	-1.812513
C	1.316726	-0.168478	-0.941638
C	1.406070	1.251946	-0.437293
C	2.338547	2.571000	1.251783
C	-1.013022	-0.282788	-0.948481
C	3.284178	2.517735	2.433189
C	-1.725188	-0.549214	0.227291
C	-1.637194	0.451478	-1.954465
C	-3.018625	-0.072733	0.383993
C	3.796882	-0.280881	-1.252108
C	3.430101	3.881792	3.092363
C	2.643682	-2.135145	-1.561679
C	-1.075830	-1.346088	1.321162
C	-2.926185	0.926885	-1.798795
C	-3.612945	0.664031	-0.625697
C	4.598653	-1.305516	-1.628001
H	0.394968	1.605300	-0.201061
H	1.778785	1.893640	-1.253337
H	1.347141	2.919282	1.577523
H	2.701472	3.300885	0.511185
H	2.914057	1.787743	3.156333
H	4.259859	2.158450	2.097493
H	-1.102999	0.634739	-2.877413
H	-3.571867	-0.270526	1.290711
H	4.020264	0.739270	-1.002256
H	4.108586	3.834372	3.942950
H	3.828902	4.623374	2.398297
H	2.472951	4.255180	3.459565
H	1.787727	-2.788231	-1.603539
H	-3.394243	1.496997	-2.589365
H	5.666750	-1.286344	-1.772648

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	1.725667
F2	C20	1.332952
F3	C20	1.339894
F4	C20	1.335870
O5	C11	1.408278
O5	C10	1.391927
N6	C9	1.390505
N6	C17	1.383524
N6	C19	1.374986
N7	C12	1.386771
N7	C9	1.261939
N8	C23	1.372382
N8	C19	1.290962
C9	C10	1.509951
C10	H25	1.103003
C10	H24	1.096810
C11	C13	1.514191
C11	H27	1.101332
C11	H26	1.100133
C12	C14	1.400215
C12	C15	1.393105
C13	C18	1.521991
C13	H29	1.092580
C13	H28	1.092161
C14	C20	1.501076
C14	C16	1.387288
C15	C21	1.382658
C15	H30	1.082027
C16	C22	1.384020
C16	H31	1.080433
C17	C23	1.354256
C17	H32	1.073794
C18	H34	1.091198
C18	H35	1.091051
C18	H33	1.089077
C19	H36	1.077466
C21	C22	1.384518
C21	H37	1.081252
C23	H38	1.078017

Total SCF energy

	Value	Units
Total Energy	-1579.95526547	Eh
Nuclear Repulsion	2134.79046738	Eh
Electronic Energy	-3714.74573285	Eh
One Electron Energy	-6411.43526210	Eh
Two Electron Energy	2696.68952925	Eh
Potential Energy	-3154.90256976	Eh
Kinetic Energy	1574.94730428	Eh
Virial Ratio	2.00317976
Dispersion correction	-0.017828345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.53616	-34.58943	-0.05327
y	25.69624	-23.44484	2.25140
z	2.23930	-2.35598	-0.11668
μ [Debye]			5.73189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95526547	Eh
Final Single Point Energy	-1579.97309382
Nuclear Repulsion	2134.79046738	Eh
Dispersion correction	-0.017828345	Eh

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