triflumizole_E_CONF230_water

Title:	triflumizole_E_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211422
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_CONF230_water
Cl	-5.144866	1.505724	-0.192511
F	-2.435407	-2.435852	1.720950
F	-1.130202	-3.006097	0.119796
F	-0.408198	-1.726550	1.689966
O	2.235388	1.717449	0.221449
N	2.499572	-0.961528	-0.773391
N	0.249101	-0.733555	-0.998567
N	3.870908	-2.307488	-1.859486
C	1.299102	-0.349330	-0.409265
C	1.390004	0.693533	0.671824
C	2.521173	2.665019	1.235901
C	-0.997790	-0.173352	-0.745993
C	3.534419	3.663641	0.721256
C	-1.898568	-0.779100	0.137476
C	-1.405402	0.957053	-1.448985
C	-3.173548	-0.257778	0.308480
C	3.747480	-0.799714	-0.200480
C	3.846940	4.716592	1.773780
C	2.647958	-1.888024	-1.769842
C	-1.473795	-1.987565	0.913157
C	-2.674850	1.479271	-1.281312
C	-3.552808	0.865636	-0.403459
C	4.566445	-1.635282	-0.880459
H	1.772572	0.221954	1.587971
H	0.388520	1.070441	0.904447
H	2.914939	2.155782	2.126173
H	1.600158	3.178859	1.542294
H	4.450309	3.138469	0.438703
H	3.149606	4.145383	-0.181007
H	-0.721542	1.426356	-2.143030
H	-3.872543	-0.717998	0.992043
H	3.945264	-0.133749	0.619609
H	2.956985	5.286713	2.044990
H	4.241469	4.265912	2.686146
H	4.591649	5.424215	1.410216
H	1.823864	-2.203931	-2.386622
H	-2.971659	2.358879	-1.835509
H	5.620966	-1.792166	-0.723117

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	1.728832
F2	C20	1.333487
F3	C20	1.335996
F4	C20	1.344269
O5	C11	1.417277
O5	C10	1.402111
N6	C9	1.395888
N6	C17	1.382637
N6	C19	1.368696
N7	C12	1.390093
N7	C9	1.263886
N8	C23	1.376273
N8	C19	1.295991
C9	C10	1.504852
C10	H24	1.099123
C10	H25	1.095054
C11	C13	1.512869
C11	H26	1.098617
C11	H27	1.098261
C12	C14	1.399589
C12	C15	1.392178
C13	C18	1.521244
C13	H28	1.092930
C13	H29	1.092811
C14	C20	1.497498
C14	C16	1.388018
C15	C21	1.382868
C15	H30	1.081484
C16	C22	1.383024
C16	H31	1.080581
C17	C23	1.353236
C17	H32	1.074790
C18	H34	1.091411
C18	H33	1.091152
C18	H35	1.089725
C19	H36	1.076729
C21	C22	1.384913
C21	H37	1.081175
C23	H38	1.077675

Solvation input


CPCM Dielectric	-0.02741442Eh
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	-1579.96885330	Eh
Nuclear Repulsion	2116.67205859	Eh
Electronic Energy	-3696.64091188	Eh
One Electron Energy	-6375.06487913	Eh
Two Electron Energy	2678.42396724	Eh
Potential Energy	-3154.89506396	Eh
Kinetic Energy	1574.92621066	Eh
Virial Ratio	2.00320183
Dispersion correction	-0.017720636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.66101	-38.68110	-0.02009
y	30.64876	-28.12475	2.52401
z	3.51415	-2.04650	1.46766
μ [Debye]			7.42146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9688533	Eh
Final Single Point Energy	-1579.98657393
CPCM Dielectric	-0.02741442	Eh
Nuclear Repulsion	2116.67205859	Eh
Dispersion correction	-0.017720636	Eh

Report data

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