triflumizole_E_CONF198_water

Title:	triflumizole_E_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211441
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_CONF198_water
Cl	-4.747376	1.840737	0.315385
F	-1.065018	-2.940995	0.365573
F	-2.502132	-2.546840	-1.178750
F	-0.442502	-2.014550	-1.472077
O	2.561302	1.406191	-1.159914
N	2.778317	-1.002908	0.450595
N	0.583830	-0.619990	0.898374
N	4.244649	-2.162013	1.625866
C	1.562925	-0.396228	0.128389
C	1.544523	0.445271	-1.130563
C	2.410581	2.502519	-0.263464
C	-0.662254	-0.030090	0.708684
C	1.891958	3.751671	-0.950324
C	-1.689499	-0.698323	0.031584
C	-0.936086	1.208552	1.282033
C	-2.945300	-0.119552	-0.088324
C	3.920585	-1.094811	-0.323972
C	0.482240	3.638985	-1.512509
C	3.044641	-1.672587	1.614764
C	-1.429158	-2.048513	-0.561467
C	-2.185158	1.790193	1.162989
C	-3.182540	1.122418	0.473277
C	4.798830	-1.811944	0.415224
H	0.549543	0.883375	-1.242074
H	1.695783	-0.212304	-1.990481
H	3.398185	2.701330	0.157418
H	1.761227	2.237914	0.579485
H	1.926143	4.554657	-0.209579
H	2.586910	4.040277	-1.743315
H	-0.162217	1.721492	1.836852
H	-3.739977	-0.626185	-0.617000
H	4.014212	-0.666417	-1.305286
H	0.147959	4.599281	-1.905921
H	0.420796	2.922391	-2.332362
H	-0.234049	3.335954	-0.745809
H	2.321186	-1.754526	2.408306
H	-2.370687	2.757713	1.608401
H	5.803367	-2.095284	0.146372

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	1.729053
F2	C20	1.337358
F3	C20	1.334407
F4	C20	1.343076
O5	C11	1.424175
O5	C10	1.399310
N6	C9	1.396086
N6	C17	1.383176
N6	C19	1.369192
N7	C12	1.391650
N7	C9	1.265533
N8	C23	1.376706
N8	C19	1.296025
C9	C10	1.514404
C10	H25	1.093043
C10	H24	1.092866
C11	C13	1.516947
C11	H27	1.096467
C11	H26	1.091801
C12	C14	1.400083
C12	C15	1.392102
C13	C18	1.521859
C13	H29	1.093200
C13	H28	1.093004
C14	C20	1.497498
C14	C16	1.387945
C15	C21	1.382989
C15	H30	1.081575
C16	C22	1.383535
C16	H31	1.080596
C17	C23	1.353516
C17	H32	1.074832
C18	H35	1.092120
C18	H34	1.090615
C18	H33	1.090268
C19	H36	1.076945
C21	C22	1.384340
C21	H37	1.081160
C23	H38	1.077802

Solvation input


CPCM Dielectric	-0.02656885Eh
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	-1579.96535227	Eh
Nuclear Repulsion	2176.10226998	Eh
Electronic Energy	-3756.06762226	Eh
One Electron Energy	-6493.59619629	Eh
Two Electron Energy	2737.52857403	Eh
Potential Energy	-3154.88097365	Eh
Kinetic Energy	1574.91562138	Eh
Virial Ratio	2.00320635
Dispersion correction	-0.020780247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.13923	-27.58218	-0.44295
y	27.48922	-25.04417	2.44504
z	-3.25345	2.50985	-0.74360
μ [Debye]			6.59271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96535227	Eh
Final Single Point Energy	-1579.98613252
CPCM Dielectric	-0.02656885	Eh
Nuclear Repulsion	2176.10226998	Eh
Dispersion correction	-0.020780247	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License