triflumizole_E_CONF103_octanol

Title:	triflumizole_E_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211656
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_CONF103_octanol
Cl	-4.633150	1.698130	0.926826
F	-0.701253	-2.555618	-0.801187
F	-1.958261	-1.454721	-2.149261
F	0.086152	-0.864309	-1.867808
O	1.065500	1.768919	0.026836
N	2.892525	-1.281140	0.713132
N	0.694904	-0.822094	1.008246
N	4.012219	-3.097278	1.266819
C	1.801951	-0.411673	0.577025
C	2.132478	0.892299	-0.100410
C	1.266802	3.015048	-0.618991
C	-0.526200	-0.172415	0.946404
C	0.930261	2.986381	-2.099247
C	-1.416971	-0.423977	-0.102567
C	-0.950260	0.625842	2.006785
C	-2.679659	0.156578	-0.108556
C	4.183027	-1.105065	0.253482
C	-0.537935	2.701405	-2.372368
C	2.858217	-2.509724	1.313750
C	-1.002086	-1.322271	-1.225504
C	-2.204367	1.201767	2.005083
C	-3.061264	0.971000	0.939461
C	4.848366	-2.232071	0.605377
H	2.390038	0.671685	-1.146546
H	3.040406	1.304331	0.362741
H	2.298176	3.359079	-0.467965
H	0.614727	3.726298	-0.106022
H	1.200291	3.962944	-2.510985
H	1.561924	2.260475	-2.620195
H	-0.281334	0.800190	2.838736
H	-3.366929	-0.021434	-0.923727
H	4.513288	-0.227993	-0.274906
H	-0.740764	2.660780	-3.443274
H	-0.851213	1.751904	-1.940441
H	-1.176061	3.478020	-1.945741
H	1.959609	-2.899212	1.762815
H	-2.509031	1.828730	2.832182
H	5.883275	-2.470445	0.417415

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	1.731965
F2	C20	1.338540
F3	C20	1.336092
F4	C20	1.344078
O5	C11	1.417904
O5	C10	1.386757
N6	C9	1.401374
N6	C17	1.381186
N6	C19	1.367968
N7	C12	1.384558
N7	C9	1.256961
N8	C23	1.373037
N8	C19	1.295817
C9	C10	1.506157
C10	H24	1.099731
C10	H25	1.099369
C11	C13	1.518302
C11	H26	1.097679
C11	H27	1.092802
C12	C14	1.398963
C12	C15	1.393359
C13	C18	1.520331
C13	H29	1.094223
C13	H28	1.093673
C14	C20	1.496679
C14	C16	1.389770
C15	C21	1.380028
C15	H30	1.081666
C16	C22	1.381030
C16	H31	1.080987
C17	C23	1.355230
C17	H32	1.075882
C18	H35	1.091946
C18	H33	1.090701
C18	H34	1.089154
C19	H36	1.077431
C21	C22	1.386750
C21	H37	1.081663
C23	H38	1.078512

Solvation input


CPCM Dielectric	-0.02447827Eh
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	-1579.97420477	Eh
Nuclear Repulsion	2209.34764947	Eh
Electronic Energy	-3789.32185424	Eh
One Electron Energy	-6561.02649948	Eh
Two Electron Energy	2771.70464524	Eh
Potential Energy	-3154.90284896	Eh
Kinetic Energy	1574.92864419	Eh
Virial Ratio	2.00320368
Dispersion correction	-0.020712262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.50699	-21.35521	1.15178
y	21.28988	-18.48437	2.80550
z	-3.50430	3.11410	-0.39019
μ [Debye]			7.77213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97420477	Eh
Final Single Point Energy	-1579.99491703
CPCM Dielectric	-0.02447827	Eh
Nuclear Repulsion	2209.34764947	Eh
Dispersion correction	-0.020712262	Eh

Report data

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