triflumizole_E_CONF175_gas

Title:	triflumizole_E_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211772
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_CONF175_gas
Cl	-4.934202	1.729089	0.478661
F	-2.603944	-2.391230	-1.556132
F	-0.557544	-1.762059	-1.750578
F	-1.159892	-2.975073	-0.077401
O	2.289744	1.670608	-0.513681
N	2.611285	-1.062549	0.417709
N	0.404755	-0.745179	0.839878
N	4.732449	-1.665876	0.288737
C	1.413388	-0.405733	0.162787
C	1.441022	0.641685	-0.924534
C	2.384962	2.719609	-1.450829
C	-0.836198	-0.142110	0.697821
C	3.328649	3.777479	-0.919092
C	-1.843014	-0.723568	-0.081601
C	-1.126726	1.021680	1.405946
C	-3.101460	-0.142670	-0.146641
C	2.789517	-2.077226	1.338001
C	2.866680	4.402201	0.389713
C	3.834395	-0.866092	-0.179762
C	-1.545013	-1.969895	-0.861327
C	-2.380575	1.600495	1.342077
C	-3.365414	1.014746	0.564246
C	4.093833	-2.426945	1.236891
H	0.420813	1.002768	-1.099065
H	1.777410	0.178536	-1.865003
H	1.391963	3.156302	-1.634615
H	2.749017	2.337060	-2.415741
H	4.324773	3.344291	-0.798699
H	3.421661	4.548513	-1.688134
H	-0.355935	1.465692	2.021409
H	-3.881514	-0.583696	-0.750232
H	1.978799	-2.438608	1.943878
H	3.546263	5.194325	0.702371
H	1.873308	4.843036	0.289152
H	2.825956	3.666961	1.191727
H	4.003673	-0.115701	-0.933317
H	-2.590222	2.504353	1.897206
H	4.618150	-3.188258	1.791299

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	1.725893
F2	C20	1.334770
F3	C20	1.345012
F4	C20	1.331631
O5	C11	1.409864
O5	C10	1.395640
N6	C9	1.389730
N6	C17	1.381403
N6	C19	1.375342
N7	C12	1.387024
N7	C9	1.261355
N8	C23	1.373336
N8	C19	1.290599
C9	C10	1.510005
C10	H25	1.100975
C10	H24	1.096206
C11	C13	1.514060
C11	H26	1.100239
C11	H27	1.099970
C12	C14	1.399739
C12	C15	1.392930
C13	C18	1.522059
C13	H29	1.092964
C13	H28	1.092890
C14	C20	1.500036
C14	C16	1.387573
C15	C21	1.382477
C15	H30	1.081693
C16	C22	1.383707
C16	H31	1.080421
C17	C23	1.354166
C17	H32	1.074685
C18	H34	1.091438
C18	H33	1.089518
C18	H35	1.088790
C19	H36	1.076841
C21	C22	1.384930
C21	H37	1.081240
C23	H38	1.077903

Total SCF energy

	Value	Units
Total Energy	-1579.95807022	Eh
Nuclear Repulsion	2134.59502836	Eh
Electronic Energy	-3714.55309858	Eh
One Electron Energy	-6410.87404741	Eh
Two Electron Energy	2696.32094883	Eh
Potential Energy	-3154.91036488	Eh
Kinetic Energy	1574.95229466	Eh
Virial Ratio	2.00317837
Dispersion correction	-0.018193342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.90512	-35.23573	-0.33061
y	28.39417	-26.91745	1.47672
z	1.35441	-1.63166	-0.27725
μ [Debye]			3.91046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95807022	Eh
Final Single Point Energy	-1579.97626356
Nuclear Repulsion	2134.59502836	Eh
Dispersion correction	-0.018193342	Eh

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