triflumizole_E_CONF276_gas

Title:	triflumizole_E_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432963
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF276_gas
Cl	-5.104108	1.224087	0.489676
F	-2.786317	-3.047632	-1.220643
F	-0.770740	-2.427358	-1.636749
F	-1.240869	-3.393816	0.229695
O	1.869352	1.816191	-0.128118
N	2.593975	-1.085014	0.245159
N	0.351116	-1.002159	0.581050
N	4.777344	-1.417348	0.258024
C	1.361567	-0.477593	0.036142
C	1.359102	0.739056	-0.858561
C	1.833786	3.031130	-0.843169
C	-0.915769	-0.446218	0.509008
C	2.391032	4.140594	0.023253
C	-1.970477	-1.175087	-0.054368
C	-1.188661	0.798966	1.073114
C	-3.254431	-0.653389	-0.064851
C	2.805091	-2.282574	0.898468
C	2.360422	5.480109	-0.699135
C	3.835529	-0.614905	-0.110627
C	-1.691615	-2.516912	-0.667564
C	-2.471969	1.315084	1.072219
C	-3.500780	0.587152	0.500189
C	4.147817	-2.463858	0.885598
H	0.332593	0.926244	-1.196610
H	1.955497	0.534651	-1.760033
H	0.801267	3.267157	-1.141463
H	2.419193	2.948026	-1.771401
H	1.810825	4.200754	0.947017
H	3.415123	3.893445	0.312148
H	-0.381900	1.359121	1.527432
H	-4.070399	-1.204833	-0.509214
H	1.989002	-2.869803	1.279064
H	2.953696	5.456552	-1.614521
H	1.343425	5.765359	-0.972958
H	2.763340	6.273162	-0.070822
H	3.980745	0.329242	-0.609410
H	-2.668527	2.280728	1.517147
H	4.705325	-3.293043	1.290125

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	1.725241
F2	C20	1.336388
F3	C20	1.339907
F4	C20	1.333119
O5	C11	1.410191
O5	C10	1.397899
N6	C9	1.389776
N6	C19	1.374424
N6	C17	1.380410
N7	C9	1.262183
N7	C12	1.385373
N8	C23	1.373076
N8	C19	1.291059
C9	C10	1.510210
C10	H24	1.096831
C10	H25	1.100055
C11	H27	1.100555
C11	C13	1.513975
C11	H26	1.100356
C12	C14	1.400375
C12	C15	1.393976
C13	H29	1.092385
C13	H28	1.092520
C13	C18	1.522196
C14	C16	1.385935
C14	C20	1.501422
C15	H30	1.082147
C15	C21	1.383206
C16	C22	1.385244
C16	H31	1.080441
C17	C23	1.354970
C17	H32	1.075031
C18	H35	1.089061
C18	H33	1.091082
C18	H34	1.091160
C19	H36	1.077630
C21	C22	1.384036
C21	H37	1.081233
C23	H38	1.077963

Total SCF energy

	Value	Units
Total Energy	-1579.95798754	Eh
Nuclear Repulsion	2111.95568348	Eh
Electronic Energy	-3691.91367102	Eh
One Electron Energy	-6365.58259328	Eh
Two Electron Energy	2673.66892226	Eh
Potential Energy	-3154.90732976	Eh
Kinetic Energy	1574.94934223	Eh
Virial Ratio	2.00318019
Dispersion correction	-0.017716141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.87525	-33.21200	-0.33675
y	36.02886	-34.37121	1.65766
z	-0.76848	0.41685	-0.35163
μ [Debye]			4.39141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95798754	Eh
Final Single Point Energy	-1579.97570368
Nuclear Repulsion	2111.95568348	Eh
Dispersion correction	-0.017716141	Eh

Report data

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