triflumizole_E_CONF359_water

Title:	triflumizole_E_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432780
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_CONF359_water
Cl	-5.274111	0.967718	0.721156
F	0.107994	0.083949	-1.798278
F	-0.522178	-1.967393	-1.669600
F	-1.737256	-0.534313	-2.707257
O	2.213808	1.459178	-0.072526
N	2.499508	-1.112170	0.986116
N	0.230146	-1.140010	0.943017
N	3.911979	-2.799980	0.827526
C	1.278951	-0.434026	0.957286
C	1.356698	1.067293	0.957582
C	2.313777	2.863476	-0.203367
C	-1.041932	-0.581040	0.869860
C	3.199682	3.186020	-1.386193
C	-1.688191	-0.395372	-0.358017
C	-1.732978	-0.288329	2.042267
C	-2.989739	0.086240	-0.400189
C	3.746905	-0.611525	1.304324
C	2.662445	2.661591	-2.709737
C	2.672138	-2.440147	0.708262
C	-0.963805	-0.705016	-1.632328
C	-3.030241	0.188935	2.004431
C	-3.650501	0.374202	0.780205
C	4.591540	-1.665279	1.208199
H	1.709047	1.401479	1.945234
H	0.350006	1.482076	0.834028
H	2.727530	3.302069	0.714261
H	1.316699	3.301532	-0.349331
H	3.295577	4.273423	-1.429810
H	4.205634	2.797963	-1.204904
H	-1.247443	-0.443930	2.996073
H	-3.493224	0.239729	-1.343960
H	3.924707	0.411379	1.583166
H	3.303943	2.966861	-3.536828
H	2.605839	1.573659	-2.723789
H	1.661427	3.047894	-2.910651
H	1.853618	-3.073395	0.409612
H	-3.547755	0.412865	2.926868
H	5.653774	-1.672750	1.390486

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	1.729699
F2	C20	1.341178
F3	C20	1.337916
F4	C20	1.335230
O5	C11	1.413919
O5	C10	1.396185
N6	C19	1.367672
N6	C17	1.381268
N6	C9	1.396592
N7	C12	1.391396
N7	C9	1.264361
N8	C23	1.376322
N8	C19	1.296499
C9	C10	1.503331
C10	H25	1.095783
C10	H24	1.100585
C11	C13	1.512594
C11	H26	1.097997
C11	H27	1.098801
C12	C15	1.392035
C12	C14	1.399930
C13	H29	1.093340
C13	H28	1.092494
C13	C18	1.521650
C14	C20	1.498160
C14	C16	1.388436
C15	H30	1.081528
C15	C21	1.382788
C16	C22	1.383061
C16	H31	1.080629
C17	C23	1.353900
C17	H32	1.075034
C18	H35	1.091620
C18	H34	1.089494
C18	H33	1.090316
C19	H36	1.077112
C21	C22	1.384838
C21	H37	1.081136
C23	H38	1.077787

Solvation input


CPCM Dielectric	-0.02859758Eh
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	-1579.96702694	Eh
Nuclear Repulsion	2166.34593190	Eh
Electronic Energy	-3746.31295884	Eh
One Electron Energy	-6474.83630160	Eh
Two Electron Energy	2728.52334276	Eh
Potential Energy	-3154.89587318	Eh
Kinetic Energy	1574.92884624	Eh
Virial Ratio	2.00319899
Dispersion correction	-0.018824182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.78785	-32.20246	-0.41461
y	19.69335	-16.82605	2.86731
z	4.26275	-2.65045	1.61231
μ [Debye]			8.42747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96702694	Eh
Final Single Point Energy	-1579.98585112
CPCM Dielectric	-0.02859758	Eh
Nuclear Repulsion	2166.3459319	Eh
Dispersion correction	-0.018824182	Eh

Report data

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