triflumizole_E_CONF177_octanol

Title:	triflumizole_E_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211615
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_CONF177_octanol
Cl	-5.068497	1.624560	-0.183134
F	-2.565761	-2.601469	1.398839
F	-1.150612	-2.996730	-0.165852
F	-0.535279	-1.929242	1.596969
O	2.280936	1.650996	0.586920
N	2.550720	-0.944672	-0.640267
N	0.318631	-0.655687	-0.915002
N	4.667377	-1.563628	-0.625707
C	1.351069	-0.340025	-0.263203
C	1.416455	0.601327	0.911855
C	2.530663	2.509846	1.684731
C	-0.929205	-0.094093	-0.675863
C	3.506362	3.587603	1.268225
C	-1.898162	-0.775582	0.069961
C	-1.267071	1.122925	-1.262320
C	-3.170061	-0.241879	0.223876
C	2.709215	-1.828229	-1.689474
C	3.001012	4.473747	0.139925
C	3.776404	-0.830475	-0.038373
C	-1.543060	-2.076937	0.720450
C	-2.534036	1.656643	-1.112510
C	-3.479134	0.968635	-0.370076
C	4.012641	-2.193295	-1.657866
H	1.760576	0.043342	1.795105
H	0.408953	0.963615	1.144688
H	2.941400	1.935849	2.526967
H	1.590976	2.962075	2.032704
H	3.706486	4.195345	2.154505
H	4.459751	3.128695	0.991369
H	-0.530711	1.650574	-1.853827
H	-3.921971	-0.759275	0.802949
H	1.896169	-2.104912	-2.336793
H	2.850247	3.914072	-0.783494
H	2.051722	4.946234	0.400989
H	3.713932	5.270493	-0.075830
H	3.954614	-0.201793	0.817425
H	-2.776331	2.603605	-1.575167
H	4.522815	-2.872602	-2.322183

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	1.729526
F2	C20	1.334640
F3	C20	1.336251
F4	C20	1.343772
O5	C11	1.416042
O5	C10	1.398111
N6	C9	1.395327
N6	C17	1.380807
N6	C19	1.370262
N7	C12	1.389126
N7	C9	1.261116
N8	C23	1.374959
N8	C19	1.294723
C9	C10	1.507044
C10	H24	1.099953
C10	H25	1.095684
C11	C13	1.512292
C11	H27	1.099367
C11	H26	1.098881
C12	C14	1.399842
C12	C15	1.392558
C13	C18	1.521082
C13	H29	1.093708
C13	H28	1.093111
C14	C20	1.497584
C14	C16	1.387896
C15	C21	1.382931
C15	H30	1.081906
C16	C22	1.383347
C16	H31	1.080922
C17	C23	1.353954
C17	H32	1.075462
C18	H34	1.092039
C18	H35	1.090692
C18	H33	1.090261
C19	H36	1.076750
C21	C22	1.384837
C21	H37	1.081432
C23	H38	1.078449

Solvation input


CPCM Dielectric	-0.02240340Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.97960489	Eh
Nuclear Repulsion	2129.03907202	Eh
Electronic Energy	-3709.01867691	Eh
One Electron Energy	-6399.85931629	Eh
Two Electron Energy	2690.84063938	Eh
Potential Energy	-3154.90503978	Eh
Kinetic Energy	1574.92543490	Eh
Virial Ratio	2.00320915
Dispersion correction	-0.018056315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.84852	-36.39629	-0.54776
y	28.85655	-27.02248	1.83406
z	0.95887	-0.21991	0.73897
μ [Debye]			5.21527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97960489	Eh
Final Single Point Energy	-1579.9976612
CPCM Dielectric	-0.0224034	Eh
Nuclear Repulsion	2129.03907202	Eh
Dispersion correction	-0.018056315	Eh

Report data

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