triflumizole_E_CONF75_water

Title:	triflumizole_E_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211343
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_CONF75_water
Cl	-4.729704	1.830840	-0.419546
F	-0.879645	-2.782861	0.222254
F	-0.069018	-1.416242	1.668518
F	-2.125004	-2.020958	1.795263
O	0.859595	1.478579	0.635871
N	2.769019	-1.171128	-0.947839
N	0.563284	-0.674619	-1.115974
N	4.827200	-1.969328	-1.000292
C	1.667451	-0.388514	-0.580861
C	1.982202	0.689147	0.426934
C	0.724961	1.983845	1.950826
C	-0.650480	-0.044520	-0.887538
C	1.726608	3.073497	2.288720
C	-1.554012	-0.533023	0.062602
C	-1.054082	1.000770	-1.715750
C	-2.806859	0.049330	0.208459
C	2.756974	-2.231250	-1.831952
C	1.669226	4.262691	1.342804
C	4.051162	-1.069459	-0.481138
C	-1.161660	-1.683608	0.933235
C	-2.298886	1.580523	-1.575333
C	-3.168328	1.105049	-0.605863
C	4.026561	-2.700337	-1.847777
H	2.829806	1.276545	0.052033
H	2.324130	0.196317	1.347747
H	0.798641	1.167116	2.679686
H	-0.290917	2.380026	2.008528
H	1.512871	3.399292	3.310136
H	2.739990	2.661152	2.313079
H	-0.374523	1.368346	-2.472435
H	-3.502698	-0.314003	0.951235
H	1.868348	-2.541123	-2.351392
H	0.667617	4.696088	1.311518
H	2.356185	5.047790	1.659528
H	1.940557	3.986163	0.323371
H	4.361982	-0.324159	0.232368
H	-2.585938	2.400551	-2.219217
H	4.416072	-3.525715	-2.421162

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	1.731872
F2	C20	1.339173
F3	C20	1.343872
F4	C20	1.336012
O5	C11	1.415107
O5	C10	1.388202
N6	C9	1.400218
N6	C17	1.380456
N6	C19	1.368224
N7	C12	1.386518
N7	C9	1.259915
N8	C23	1.376091
N8	C19	1.296734
C9	C10	1.508666
C10	H25	1.098951
C10	H24	1.097278
C11	C13	1.518160
C11	H26	1.097138
C11	H27	1.091924
C12	C14	1.399204
C12	C15	1.393363
C13	C18	1.520603
C13	H29	1.094333
C13	H28	1.093214
C14	C20	1.495255
C14	C16	1.389257
C15	C21	1.380350
C15	H30	1.081427
C16	C22	1.381421
C16	H31	1.080703
C17	C23	1.353567
C17	H32	1.074940
C18	H33	1.091802
C18	H35	1.090565
C18	H34	1.090233
C19	H36	1.077577
C21	C22	1.386318
C21	H37	1.081403
C23	H38	1.077840

Solvation input


CPCM Dielectric	-0.02763220Eh
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	-1579.96472810	Eh
Nuclear Repulsion	2185.06631048	Eh
Electronic Energy	-3765.03103858	Eh
One Electron Energy	-6512.21653459	Eh
Two Electron Energy	2747.18549601	Eh
Potential Energy	-3154.89111763	Eh
Kinetic Energy	1574.92638953	Eh
Virial Ratio	2.00319909
Dispersion correction	-0.019628523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36324	-26.97475	0.38850
y	23.82304	-21.97620	1.84685
z	3.40898	-2.84808	0.56091
μ [Debye]			5.00443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9647281	Eh
Final Single Point Energy	-1579.98435662
CPCM Dielectric	-0.0276322	Eh
Nuclear Repulsion	2185.06631048	Eh
Dispersion correction	-0.019628523	Eh

Report data

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