triflumizole_E_CONF176_gas

Title:	triflumizole_E_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211771
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_CONF176_gas
Cl	-4.877418	1.820043	0.329992
F	-1.192531	-2.985034	0.159838
F	-2.639483	-2.506671	-1.353266
F	-0.584391	-1.931929	-1.616399
O	2.291133	1.636706	-0.595054
N	2.627814	-1.068559	0.472202
N	0.420602	-0.710194	0.856528
N	4.749361	-1.679807	0.404796
C	1.437737	-0.417569	0.170473
C	1.481274	0.565033	-0.974967
C	2.362784	2.649851	-1.573498
C	-0.809874	-0.096930	0.672780
C	3.250201	3.767857	-1.068653
C	-1.836754	-0.729748	-0.036935
C	-1.068720	1.135074	1.268777
C	-3.085507	-0.134448	-0.141266
C	2.786614	-2.047455	1.433617
C	2.725262	4.439997	0.192061
C	3.861859	-0.896263	-0.109358
C	-1.567187	-2.045120	-0.705892
C	-2.313575	1.727984	1.166675
C	-3.319745	1.088966	0.461713
C	4.091917	-2.402817	1.369691
H	0.459859	0.890137	-1.204438
H	1.860863	0.058093	-1.875403
H	1.356313	3.035995	-1.793859
H	2.762319	2.244010	-2.514388
H	4.256905	3.378570	-0.897654
H	3.339235	4.502715	-1.872713
H	-0.281284	1.621754	1.828524
H	-3.881062	-0.615407	-0.691768
H	1.964324	-2.383973	2.038384
H	3.383735	5.250584	0.502820
H	1.733958	4.866778	0.029418
H	2.654717	3.736948	1.020576
H	4.046125	-0.172018	-0.885042
H	-2.499170	2.684756	1.634853
H	4.603563	-3.144600	1.961269

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	1.725737
F2	C20	1.331651
F3	C20	1.334894
F4	C20	1.344516
O5	C11	1.410301
O5	C10	1.395954
N6	C9	1.389644
N6	C17	1.381222
N6	C19	1.375051
N7	C12	1.387057
N7	C9	1.261295
N8	C23	1.373317
N8	C19	1.290719
C9	C10	1.509780
C10	H25	1.100846
C10	H24	1.096193
C11	C13	1.514039
C11	H26	1.100295
C11	H27	1.099822
C12	C14	1.399513
C12	C15	1.392856
C13	C18	1.522082
C13	H29	1.092912
C13	H28	1.092812
C14	C20	1.500124
C14	C16	1.387318
C15	C21	1.382617
C15	H30	1.081772
C16	C22	1.383905
C16	H31	1.080408
C17	C23	1.354321
C17	H32	1.074778
C18	H34	1.091457
C18	H33	1.089591
C18	H35	1.088895
C19	H36	1.077112
C21	C22	1.384808
C21	H37	1.081226
C23	H38	1.077956

Total SCF energy

	Value	Units
Total Energy	-1579.95815226	Eh
Nuclear Repulsion	2134.85978827	Eh
Electronic Energy	-3714.81794053	Eh
One Electron Energy	-6411.39609775	Eh
Two Electron Energy	2696.57815722	Eh
Potential Energy	-3154.91189742	Eh
Kinetic Energy	1574.95374516	Eh
Virial Ratio	2.00317749
Dispersion correction	-0.018240759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.56356	-34.87406	-0.31050
y	28.59625	-27.12471	1.47154
z	-0.27066	-0.12288	-0.39354
μ [Debye]			3.95143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95815226	Eh
Final Single Point Energy	-1579.97639301
Nuclear Repulsion	2134.85978827	Eh
Dispersion correction	-0.018240759	Eh

Report data

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