triflumizole_E_CONF87_octanol

Title:	triflumizole_E_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211499
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_CONF87_octanol
Cl	-5.007039	1.646674	0.340711
F	-1.077909	-2.960060	0.608537
F	-2.682300	-2.810021	-0.809109
F	-0.698911	-2.206372	-1.369793
O	2.267158	1.325800	-1.565238
N	2.641768	-0.878273	0.300954
N	0.451015	-0.542959	0.787212
N	4.162822	-1.930088	1.503405
C	1.391623	-0.352548	-0.032774
C	1.286771	0.353907	-1.370153
C	2.115178	2.480602	-0.760166
C	-0.824719	-0.019935	0.618203
C	3.197296	3.472852	-1.126959
C	-1.869085	-0.799858	0.107467
C	-1.106035	1.273233	1.052896
C	-3.154687	-0.282955	0.021318
C	3.783589	-0.945543	-0.476659
C	3.089438	4.747307	-0.304591
C	2.944215	-1.493856	1.487214
C	-1.586382	-2.193965	-0.361150
C	-2.384785	1.792024	0.966676
C	-3.403003	1.008719	0.449417
C	4.698348	-1.593472	0.283220
H	0.278790	0.771238	-1.469387
H	1.401508	-0.389871	-2.163599
H	2.192134	2.227958	0.307006
H	1.122087	2.922996	-0.918447
H	4.176496	3.012747	-0.970290
H	3.123445	3.711390	-2.191264
H	-0.311929	1.877216	1.471861
H	-3.964547	-0.876868	-0.378257
H	3.853614	-0.542229	-1.469754
H	3.879021	5.450063	-0.571293
H	2.135127	5.251804	-0.467262
H	3.179107	4.545933	0.764508
H	2.222820	-1.581624	2.282653
H	-2.579015	2.801078	1.303668
H	5.715306	-1.838420	0.020495

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	1.729663
F2	C20	1.336316
F3	C20	1.334627
F4	C20	1.343547
O5	C11	1.415912
O5	C10	1.394200
N6	C9	1.396647
N6	C17	1.383099
N6	C19	1.370266
N7	C12	1.389106
N7	C9	1.262290
N8	C23	1.374391
N8	C19	1.294436
C9	C10	1.516132
C10	H24	1.095463
C10	H25	1.093584
C11	C13	1.513300
C11	H26	1.099367
C11	H27	1.098633
C12	C14	1.399940
C12	C15	1.392975
C13	C18	1.520578
C13	H29	1.093206
C13	H28	1.093195
C14	C20	1.497684
C14	C16	1.388302
C15	C21	1.382671
C15	H30	1.082096
C16	C22	1.383239
C16	H31	1.080864
C17	C23	1.354257
C17	H32	1.074152
C18	H34	1.091645
C18	H35	1.091588
C18	H33	1.090155
C19	H36	1.077422
C21	C22	1.384880
C21	H37	1.081424
C23	H38	1.078530

Solvation input


CPCM Dielectric	-0.02251834Eh
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	-1579.97879017	Eh
Nuclear Repulsion	2139.19460051	Eh
Electronic Energy	-3719.17339068	Eh
One Electron Energy	-6419.79762548	Eh
Two Electron Energy	2700.62423480	Eh
Potential Energy	-3154.90250974	Eh
Kinetic Energy	1574.92371957	Eh
Virial Ratio	2.00320972
Dispersion correction	-0.019026089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.70050	-36.07246	-0.37196
y	30.88881	-28.59436	2.29445
z	-3.06052	2.11217	-0.94834
μ [Debye]			6.38098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97879017	Eh
Final Single Point Energy	-1579.99781626
CPCM Dielectric	-0.02251834	Eh
Nuclear Repulsion	2139.19460051	Eh
Dispersion correction	-0.019026089	Eh

Report data

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