triflumizole_E_CONF129_water

Title:	triflumizole_E_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211482
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF129_water
Cl	-5.326519	0.977292	0.772842
F	-0.103835	-0.327736	-1.978346
F	-0.768475	-2.303446	-1.447412
F	-2.024224	-1.029845	-2.632408
O	2.338880	1.976522	0.551349
N	2.517858	-0.818226	1.023784
N	0.260307	-0.904710	0.846696
N	3.973784	-2.451153	0.727472
C	1.278992	-0.171439	1.009786
C	1.285266	1.330614	1.201002
C	2.245967	1.959912	-0.863130
C	-1.032090	-0.397092	0.815791
C	3.450577	2.671382	-1.438275
C	-1.797366	-0.487940	-0.353429
C	-1.628146	0.111132	1.967316
C	-3.115944	-0.056970	-0.365904
C	3.726322	-0.361465	1.514861
C	3.402424	2.700580	-2.957928
C	2.740485	-2.087877	0.563025
C	-1.176470	-1.038779	-1.600359
C	-2.944798	0.534850	1.961891
C	-3.680104	0.449215	0.792263
C	4.596647	-1.382400	1.330689
H	1.377728	1.541249	2.270125
H	0.313668	1.725000	0.881774
H	1.317423	2.450296	-1.184278
H	2.217054	0.930128	-1.242032
H	3.492467	3.691837	-1.049528
H	4.358884	2.163029	-1.104394
H	-1.056312	0.162825	2.884482
H	-3.709320	-0.112504	-1.267402
H	3.861672	0.605135	1.963581
H	2.520945	3.232340	-3.319665
H	4.278683	3.203046	-3.366634
H	3.376975	1.693584	-3.377659
H	1.960881	-2.674170	0.105772
H	-3.386484	0.928092	2.866971
H	5.640450	-1.409104	1.598022

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	1.729140
F2	C20	1.341269
F3	C20	1.337623
F4	C20	1.335624
O5	C11	1.417625
O5	C10	1.396191
N6	C9	1.397612
N6	C17	1.382090
N6	C19	1.368896
N7	C12	1.388856
N7	C9	1.265703
N8	C23	1.376249
N8	C19	1.296163
C9	C10	1.514188
C10	H25	1.096107
C10	H24	1.093591
C11	C13	1.512636
C11	H26	1.098092
C11	H27	1.097660
C12	C14	1.400349
C12	C15	1.392690
C13	C18	1.520696
C13	H29	1.093124
C13	H28	1.092798
C14	C20	1.497922
C14	C16	1.387277
C15	C21	1.383163
C15	H30	1.082063
C16	C22	1.384143
C16	H31	1.080684
C17	C23	1.354139
C17	H32	1.074237
C18	H35	1.091267
C18	H33	1.091159
C18	H34	1.089652
C19	H36	1.077312
C21	C22	1.384210
C21	H37	1.081155
C23	H38	1.077824

Solvation input


CPCM Dielectric	-0.02763514Eh
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	-1579.96841015	Eh
Nuclear Repulsion	2154.60607790	Eh
Electronic Energy	-3734.57448805	Eh
One Electron Energy	-6450.87131366	Eh
Two Electron Energy	2716.29682561	Eh
Potential Energy	-3154.88903529	Eh
Kinetic Energy	1574.92062514	Eh
Virial Ratio	2.00320510
Dispersion correction	-0.019207055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.73468	-35.33739	-0.60271
y	19.04294	-16.74710	2.29583
z	1.54707	-0.43189	1.11518
μ [Debye]			6.66597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96841015	Eh
CPCM Dielectric	-0.02763514	Eh
Nuclear Repulsion	2154.6060779	Eh
Dispersion correction	-0.019207055	Eh

Report data

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