triflumizole_E_CONF320_water

Title:	triflumizole_E_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432785
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF320_water
Cl	-5.289668	1.146976	0.692046
F	-0.132230	-0.580647	-1.954166
F	-0.928908	-2.488935	-1.361720
F	-2.086371	-1.183655	-2.611638
O	2.251227	1.413857	-0.314203
N	2.441735	-1.092470	0.901801
N	0.174437	-1.056325	0.883628
N	4.577450	-1.547269	1.218072
C	1.242446	-0.381432	0.837748
C	1.360749	1.113499	0.723295
C	2.528424	2.799584	-0.402206
C	-1.082634	-0.466886	0.814174
C	3.577217	3.036237	-1.466715
C	-1.850252	-0.569904	-0.351489
C	-1.638254	0.150021	1.931257
C	-3.143084	-0.067936	-0.388543
C	2.579344	-2.457520	0.744559
C	3.874982	4.520172	-1.619306
C	3.687932	-0.604373	1.185134
C	-1.253459	-1.207739	-1.568048
C	-2.927079	0.651939	1.899335
C	-3.672925	0.535056	0.738830
C	3.895243	-2.709255	0.935434
H	1.703641	1.512147	1.689771
H	0.369589	1.544033	0.544398
H	2.885531	3.175185	0.566655
H	1.610941	3.354070	-0.641273
H	4.491479	2.499238	-1.201953
H	3.230893	2.628995	-2.419912
H	-1.057525	0.226565	2.840858
H	-3.740723	-0.140007	-1.286114
H	1.749309	-3.095887	0.499716
H	4.644373	4.690300	-2.371956
H	2.987058	5.075356	-1.925910
H	4.230036	4.955171	-0.683513
H	3.884420	0.435791	1.382242
H	-3.340046	1.128574	2.777609
H	4.396033	-3.662227	0.881777

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	1.729304
F2	C20	1.341449
F3	C20	1.337673
F4	C20	1.335441
O5	C11	1.415917
O5	C10	1.399846
N6	C19	1.368036
N6	C17	1.380950
N6	C9	1.395698
N7	C9	1.264211
N7	C12	1.390140
N8	C23	1.376772
N8	C19	1.296680
C9	C10	1.503966
C10	H24	1.100260
C10	H25	1.095336
C11	C13	1.512994
C11	H26	1.098769
C11	H27	1.098355
C12	C14	1.399507
C12	C15	1.391820
C13	H28	1.092859
C13	C18	1.521187
C13	H29	1.092873
C14	C16	1.387357
C14	C20	1.497669
C15	H30	1.081887
C15	C21	1.383478
C16	C22	1.383944
C16	H31	1.080741
C17	H32	1.075369
C17	C23	1.353290
C18	H33	1.089673
C18	H34	1.091166
C18	H35	1.091328
C19	H36	1.076754
C21	C22	1.384456
C21	H37	1.081244
C23	H38	1.077880

Solvation input


CPCM Dielectric	-0.02950687Eh
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	-1579.96897526	Eh
Nuclear Repulsion	2125.43248569	Eh
Electronic Energy	-3705.40146095	Eh
One Electron Energy	-6392.92675689	Eh
Two Electron Energy	2687.52529594	Eh
Potential Energy	-3154.89341146	Eh
Kinetic Energy	1574.92443620	Eh
Virial Ratio	2.00320304
Dispersion correction	-0.017712274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28644	-37.07138	-0.78494
y	25.01215	-22.83245	2.17970
z	5.24978	-4.10219	1.14759
μ [Debye]			6.57150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96897526	Eh
Final Single Point Energy	-1579.98668753
CPCM Dielectric	-0.02950687	Eh
Nuclear Repulsion	2125.43248569	Eh
Dispersion correction	-0.017712274	Eh

Report data

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