triflumizole_E_CONF275_gas

Title:	triflumizole_E_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211724
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_CONF275_gas
Cl	-5.084713	1.295288	-0.104578
F	-0.683859	-2.618848	1.274749
F	-2.718279	-3.177497	0.863096
F	-1.237949	-3.312790	-0.686573
O	1.846566	1.754398	0.382457
N	2.596645	-1.033849	-0.535170
N	0.344918	-0.891896	-0.785472
N	4.778586	-1.336613	-0.691368
C	1.372430	-0.480569	-0.179270
C	1.396435	0.548008	0.926484
C	1.807000	2.822837	1.301706
C	-0.914861	-0.356877	-0.566874
C	2.277291	4.088911	0.617414
C	-1.945424	-1.157898	-0.060798
C	-1.204404	0.957556	-0.929364
C	-3.223820	-0.642407	0.086567
C	2.785158	-2.091795	-1.401282
C	2.260367	5.277399	1.567867
C	3.849737	-0.622912	-0.148493
C	-1.646547	-2.572087	0.343405
C	-2.482172	1.468604	-0.792483
C	-3.488069	0.665777	-0.282985
C	4.127812	-2.259849	-1.471926
H	2.042206	0.199085	1.745575
H	0.384997	0.640265	1.341287
H	2.444337	2.605361	2.172194
H	0.784362	2.957767	1.684486
H	3.286137	3.934527	0.228328
H	1.636720	4.290181	-0.244513
H	-0.415573	1.576958	-1.335095
H	-4.021265	-1.251407	0.487107
H	1.956463	-2.608352	-1.850723
H	1.257614	5.472151	1.950585
H	2.914693	5.114970	2.425565
H	2.599358	6.182893	1.067207
H	4.011297	0.218276	0.505679
H	-2.692685	2.488682	-1.082799
H	4.671223	-2.997716	-2.039573

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	1.725510
F2	C20	1.340282
F3	C20	1.336117
F4	C20	1.332835
O5	C11	1.410016
O5	C10	1.397841
N6	C9	1.389779
N6	C17	1.380195
N6	C19	1.374274
N7	C12	1.386028
N7	C9	1.261924
N8	C23	1.373005
N8	C19	1.291063
C9	C10	1.510377
C10	H24	1.099853
C10	H25	1.097078
C11	C13	1.514058
C11	H26	1.100565
C11	H27	1.100234
C12	C14	1.399931
C12	C15	1.393904
C13	C18	1.521891
C13	H29	1.092593
C13	H28	1.092242
C14	C20	1.500879
C14	C16	1.386270
C15	C21	1.382967
C15	H30	1.081911
C16	C22	1.384825
C16	H31	1.080385
C17	C23	1.354973
C17	H32	1.074972
C18	H34	1.090950
C18	H33	1.090832
C18	H35	1.088804
C19	H36	1.077794
C21	C22	1.384178
C21	H37	1.081276
C23	H38	1.077945

Total SCF energy

	Value	Units
Total Energy	-1579.95783268	Eh
Nuclear Repulsion	2115.27315872	Eh
Electronic Energy	-3695.23099140	Eh
One Electron Energy	-6372.20628779	Eh
Two Electron Energy	2676.97529639	Eh
Potential Energy	-3154.91204284	Eh
Kinetic Energy	1574.95421016	Eh
Virial Ratio	2.00317700
Dispersion correction	-0.017813968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20781	-32.53904	-0.33123
y	35.13416	-33.59755	1.53661
z	5.49542	-4.86776	0.62767
μ [Debye]			4.30222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95783268	Eh
Final Single Point Energy	-1579.97564665
Nuclear Repulsion	2115.27315872	Eh
Dispersion correction	-0.017813968	Eh

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