triflumizole_E_CONF202_water

Title:	triflumizole_E_CONF202_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211438
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_CONF202_water
Cl	-5.072949	1.512022	0.572889
F	-1.229544	-3.065496	-0.142811
F	-2.636453	-2.455878	-1.643813
F	-0.588654	-1.822984	-1.778493
O	2.002967	2.031439	0.239237
N	2.605462	-0.879973	0.425375
N	0.355321	-0.781570	0.712910
N	4.774391	-1.290032	0.366066
C	1.385228	-0.234684	0.223332
C	1.432250	1.039939	-0.577261
C	1.961542	3.328193	-0.341481
C	-0.902310	-0.196575	0.624217
C	2.997984	3.553597	-1.427546
C	-1.914011	-0.811855	-0.121858
C	-1.206122	0.954733	1.346124
C	-3.194908	-0.280244	-0.142556
C	2.796864	-2.078412	1.084582
C	4.432299	3.478000	-0.928655
C	3.842085	-0.459764	0.017960
C	-1.594785	-2.039316	-0.918735
C	-2.483802	1.485252	1.333327
C	-3.470701	0.861879	0.589353
C	4.129490	-2.308760	1.030447
H	0.416467	1.309934	-0.884902
H	1.999775	0.866017	-1.499643
H	2.131900	4.025293	0.481661
H	0.956172	3.527261	-0.732661
H	2.845415	2.856409	-2.256496
H	2.808867	4.547265	-1.841770
H	-0.435935	1.432325	1.936713
H	-3.979655	-0.744214	-0.723096
H	1.985458	-2.639982	1.511071
H	4.678631	2.498466	-0.517839
H	5.138738	3.674891	-1.735203
H	4.614958	4.213598	-0.143270
H	4.001935	0.450163	-0.534047
H	-2.700169	2.378729	1.902255
H	4.667230	-3.151305	1.433679

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	1.729207
F2	C20	1.337350
F3	C20	1.335790
F4	C20	1.341001
O5	C11	1.421450
O5	C10	1.405510
N6	C9	1.395059
N6	C17	1.381103
N6	C19	1.368137
N7	C12	1.389864
N7	C9	1.264705
N8	C23	1.376629
N8	C19	1.296039
C9	C10	1.505930
C10	H25	1.096869
C10	H24	1.095151
C11	C13	1.518076
C11	H27	1.097004
C11	H26	1.092032
C12	C14	1.399549
C12	C15	1.392466
C13	C18	1.520482
C13	H28	1.093849
C13	H29	1.093034
C14	C20	1.497858
C14	C16	1.386988
C15	C21	1.383503
C15	H30	1.081701
C16	C22	1.384268
C16	H31	1.080797
C17	C23	1.353471
C17	H32	1.075004
C18	H35	1.091466
C18	H33	1.090383
C18	H34	1.090111
C19	H36	1.076211
C21	C22	1.384218
C21	H37	1.081108
C23	H38	1.077795

Solvation input


CPCM Dielectric	-0.02638179Eh
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	-1579.96699500	Eh
Nuclear Repulsion	2131.16972221	Eh
Electronic Energy	-3711.13671721	Eh
One Electron Energy	-6404.08186209	Eh
Two Electron Energy	2692.94514488	Eh
Potential Energy	-3154.89097801	Eh
Kinetic Energy	1574.92398301	Eh
Virial Ratio	2.00320207
Dispersion correction	-0.018810480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.22490	-38.90321	-0.67831
y	28.29265	-26.11288	2.17977
z	-0.70077	0.20588	-0.49488
μ [Debye]			5.93738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.966995	Eh
Final Single Point Energy	-1579.98580548
CPCM Dielectric	-0.02638179	Eh
Nuclear Repulsion	2131.16972221	Eh
Dispersion correction	-0.018810480	Eh

Report data

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