triflumizole_E_CONF323_octanol

Title:	triflumizole_E_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211557
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_CONF323_octanol
Cl	-5.275424	1.294233	-0.532023
F	-1.029454	-2.890222	0.355318
F	-0.315049	-1.372886	1.703549
F	-2.308026	-2.146200	1.910125
O	2.269101	1.341111	0.812466
N	2.507895	-0.722030	-1.057557
N	0.243295	-0.711246	-1.042230
N	4.647822	-1.070164	-1.458803
C	1.301583	-0.063796	-0.811798
C	1.401862	1.344107	-0.283361
C	2.501493	2.635917	1.332830
C	-1.028477	-0.183209	-0.878712
C	3.534714	2.550475	2.435230
C	-1.891314	-0.715447	0.087570
C	-1.509137	0.806934	-1.732315
C	-3.194109	-0.253032	0.197384
C	2.639939	-2.065709	-1.346567
C	3.796390	3.915122	3.053916
C	3.762876	-0.179267	-1.142013
C	-1.387897	-1.781682	1.012481
C	-2.810084	1.266298	-1.630392
C	-3.645132	0.732398	-0.664288
C	3.960270	-2.254736	-1.580171
H	0.401516	1.695731	-0.005962
H	1.753567	2.007101	-1.088365
H	1.565347	3.062872	1.719105
H	2.854261	3.307268	0.537032
H	3.190930	1.854712	3.205076
H	4.464181	2.142794	2.029077
H	-0.861746	1.209882	-2.500412
H	-3.862949	-0.652609	0.946425
H	1.800398	-2.738150	-1.345399
H	2.895105	4.329202	3.509617
H	4.556142	3.852079	3.833128
H	4.149957	4.632459	2.310753
H	3.963318	0.866180	-0.979283
H	-3.162745	2.034832	-2.304559
H	4.459893	-3.177842	-1.828263

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	1.729452
F2	C20	1.337612
F3	C20	1.340034
F4	C20	1.336142
O5	C11	1.414676
O5	C10	1.397480
N6	C9	1.396015
N6	C17	1.380737
N6	C19	1.369928
N7	C12	1.386710
N7	C9	1.261849
N8	C23	1.375016
N8	C19	1.295061
C9	C10	1.507147
C10	H25	1.100586
C10	H24	1.096030
C11	C13	1.513318
C11	H27	1.099296
C11	H26	1.099031
C12	C14	1.400523
C12	C15	1.392859
C13	C18	1.521022
C13	H29	1.093194
C13	H28	1.093131
C14	C20	1.498581
C14	C16	1.386781
C15	C21	1.383426
C15	H30	1.082338
C16	C22	1.384548
C16	H31	1.080773
C17	C23	1.354096
C17	H32	1.075643
C18	H35	1.091729
C18	H33	1.091531
C18	H34	1.090123
C19	H36	1.076855
C21	C22	1.384092
C21	H37	1.081441
C23	H38	1.078563

Solvation input


CPCM Dielectric	-0.02533902Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97957125	Eh
Nuclear Repulsion	2115.11039372	Eh
Electronic Energy	-3695.08996497	Eh
One Electron Energy	-6372.24036199	Eh
Two Electron Energy	2677.15039703	Eh
Potential Energy	-3154.90235704	Eh
Kinetic Energy	1574.92278579	Eh
Virial Ratio	2.00321081
Dispersion correction	-0.017442491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.93060	-37.61536	-0.68476
y	27.00107	-24.58931	2.41177
z	4.44388	-4.82486	-0.38097
μ [Debye]			6.44567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97957125	Eh
Final Single Point Energy	-1579.99701374
CPCM Dielectric	-0.02533902	Eh
Nuclear Repulsion	2115.11039372	Eh
Dispersion correction	-0.017442491	Eh

Report data

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