triflumizole_E_CONF172_water

Title:	triflumizole_E_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211458
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_CONF172_water
Cl	-4.764180	1.879225	-0.169866
F	-0.557403	-2.159530	1.468227
F	-2.652935	-2.594349	1.288564
F	-1.323037	-3.064741	-0.327470
O	2.343041	1.743031	-0.035795
N	2.677364	-1.126470	-0.625207
N	0.436977	-0.813813	-0.845705
N	4.808714	-1.696311	-0.687409
C	1.514690	-0.427000	-0.308026
C	1.676442	0.717480	0.656531
C	2.776774	2.807535	0.794628
C	-0.764690	-0.147142	-0.634841
C	1.653637	3.702939	1.288797
C	-1.814592	-0.788975	0.031957
C	-0.977748	1.127849	-1.152378
C	-3.042400	-0.161821	0.179927
C	2.763502	-2.238259	-1.440155
C	2.211728	4.871239	2.088575
C	3.951855	-0.852333	-0.205606
C	-1.589874	-2.151315	0.612037
C	-2.202288	1.755733	-1.011798
C	-3.227257	1.104680	-0.347339
C	4.075403	-2.568501	-1.459312
H	2.242224	0.381340	1.535064
H	0.691692	1.024989	1.017763
H	3.472777	3.388885	0.186550
H	3.343509	2.411277	1.648102
H	1.083783	4.073653	0.433150
H	0.958042	3.137548	1.914519
H	-0.176642	1.630517	-1.677740
H	-3.854575	-0.647430	0.701813
H	1.902771	-2.680542	-1.907837
H	2.768887	4.526538	2.961132
H	2.887072	5.480692	1.485731
H	1.413044	5.520465	2.445890
H	4.198023	-0.029873	0.444785
H	-2.348425	2.746821	-1.418415
H	4.539792	-3.388168	-1.982868

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	1.730188
F2	C20	1.341315
F3	C20	1.335690
F4	C20	1.337244
O5	C11	1.418060
O5	C10	1.405498
N6	C9	1.393439
N6	C17	1.381172
N6	C19	1.369505
N7	C12	1.390294
N7	C9	1.264985
N8	C23	1.376334
N8	C19	1.295624
C9	C10	1.505446
C10	H24	1.097688
C10	H25	1.093061
C11	C13	1.519009
C11	H27	1.098466
C11	H26	1.091855
C12	C14	1.399594
C12	C15	1.392422
C13	C18	1.521853
C13	H29	1.093182
C13	H28	1.092838
C14	C20	1.497652
C14	C16	1.386625
C15	C21	1.383293
C15	H30	1.081874
C16	C22	1.384271
C16	H31	1.080652
C17	C23	1.352964
C17	H32	1.074802
C18	H34	1.091304
C18	H33	1.091146
C18	H35	1.089525
C19	H36	1.077055
C21	C22	1.384174
C21	H37	1.081179
C23	H38	1.077786

Solvation input


CPCM Dielectric	-0.02702525Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96817137	Eh
Nuclear Repulsion	2128.19115943	Eh
Electronic Energy	-3708.15933080	Eh
One Electron Energy	-6398.06934452	Eh
Two Electron Energy	2689.91001371	Eh
Potential Energy	-3154.89927088	Eh
Kinetic Energy	1574.93109951	Eh
Virial Ratio	2.00319828
Dispersion correction	-0.018298081	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34017	-32.72669	-0.38652
y	30.48596	-28.38307	2.10289
z	5.08956	-4.23902	0.85053
μ [Debye]			5.84888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96817137	Eh
Final Single Point Energy	-1579.98646946
CPCM Dielectric	-0.02702525	Eh
Nuclear Repulsion	2128.19115943	Eh
Dispersion correction	-0.018298081	Eh

Report data

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