triflumizole_E_CONF38_water

Title:	triflumizole_E_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432772
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_CONF38_water
Cl	-4.349520	-1.467329	-2.551287
F	-1.886416	0.540273	2.569521
F	-2.463593	-1.498699	2.240596
F	-0.407992	-0.921800	2.014560
O	3.160874	1.857917	1.298629
N	1.705415	0.594228	-0.750442
N	-0.171090	1.459994	0.406422
N	2.241596	-1.256187	-1.827652
C	1.068532	1.459274	0.152855
C	1.970483	2.441988	0.856568
C	2.975410	0.933001	2.357803
C	-1.113752	0.726268	-0.307100
C	4.255140	0.158280	2.576912
C	-1.908918	-0.224756	0.341674
C	-1.351992	0.995067	-1.653335
C	-2.898594	-0.905417	-0.353854
C	2.801996	0.895954	-1.532682
C	4.650677	-0.703210	1.386863
C	1.425634	-0.727617	-0.970276
C	-1.671989	-0.523986	1.790011
C	-2.344615	0.328181	-2.346276
C	-3.108971	-0.623423	-1.691587
C	3.098425	-0.246121	-2.196879
H	1.393786	2.898741	1.667689
H	2.232392	3.242666	0.158874
H	2.163016	0.229469	2.128002
H	2.682705	1.465130	3.271439
H	5.062965	0.848807	2.834124
H	4.101644	-0.472265	3.455786
H	-0.762517	1.746419	-2.161398
H	-3.508686	-1.650493	0.136346
H	3.240914	1.877552	-1.574901
H	5.549852	-1.280161	1.605410
H	3.859275	-1.412561	1.135037
H	4.851373	-0.105301	0.498148
H	0.645720	-1.258139	-0.450459
H	-2.514816	0.553291	-3.389861
H	3.880644	-0.400984	-2.921899

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	1.729226
F2	C20	1.336511
F3	C20	1.334065
F4	C20	1.344011
O5	C11	1.418350
O5	C10	1.397708
N6	C17	1.380372
N6	C9	1.403521
N6	C19	1.368897
N7	C12	1.391431
N7	C9	1.265290
N8	C23	1.375034
N8	C19	1.296254
C9	C10	1.508129
C10	H25	1.093827
C10	H24	1.095043
C11	H26	1.098977
C11	H27	1.097073
C11	C13	1.511923
C12	C14	1.399158
C12	C15	1.393327
C13	C18	1.521457
C13	H29	1.092505
C13	H28	1.093420
C14	C16	1.387990
C14	C20	1.497783
C15	H30	1.081729
C15	C21	1.382102
C16	H31	1.080577
C16	C22	1.383224
C17	H32	1.076088
C17	C23	1.354017
C18	H34	1.092205
C18	H33	1.090482
C18	H35	1.089765
C19	H36	1.077000
C21	H37	1.081070
C21	C22	1.385066
C23	H38	1.077731

Solvation input


CPCM Dielectric	-0.02691862Eh
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	-1579.96610455	Eh
Nuclear Repulsion	2196.00025280	Eh
Electronic Energy	-3775.96635735	Eh
One Electron Energy	-6534.08852782	Eh
Two Electron Energy	2758.12217047	Eh
Potential Energy	-3154.88525218	Eh
Kinetic Energy	1574.91914762	Eh
Virial Ratio	2.00320458
Dispersion correction	-0.021504603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.55621	-41.02793	0.52828
y	9.42532	-7.67871	1.74661
z	2.61704	-2.76402	-0.14698
μ [Debye]			4.65317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96610455	Eh
Final Single Point Energy	-1579.98760916
CPCM Dielectric	-0.02691862	Eh
Nuclear Repulsion	2196.0002528	Eh
Dispersion correction	-0.021504603	Eh

Report data

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