triflumizole_E_CONF327_octanol

Title:	triflumizole_E_CONF327_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211556
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_CONF327_octanol
Cl	-5.096214	1.304320	0.820013
F	-2.136038	-1.497721	-2.334984
F	-0.141254	-0.824850	-1.911958
F	-0.885945	-2.625598	-1.002449
O	2.237758	1.152900	-0.987451
N	2.621444	-0.975880	0.799585
N	0.359829	-0.928083	0.977728
N	3.994995	-2.671264	1.110375
C	1.409263	-0.293433	0.680494
C	1.488671	1.131243	0.195621
C	1.847158	2.158434	-1.905565
C	-0.905939	-0.358882	0.900293
C	2.110594	3.574544	-1.428713
C	-1.739412	-0.584752	-0.201505
C	-1.397704	0.381921	1.971797
C	-3.027737	-0.068336	-0.224091
C	3.898158	-0.449827	0.815117
C	3.560575	3.837525	-1.058542
C	2.753390	-2.325216	0.984677
C	-1.229509	-1.384149	-1.361280
C	-2.680990	0.896316	1.953468
C	-3.488982	0.667868	0.852355
C	4.720302	-1.508160	1.013444
H	1.929895	1.756249	0.984111
H	0.470815	1.502809	0.041149
H	0.785787	2.042564	-2.160516
H	2.420721	1.957651	-2.812660
H	1.807894	4.241246	-2.240885
H	1.457065	3.821303	-0.586233
H	-0.767845	0.548091	2.835739
H	-3.676481	-0.234323	-1.072570
H	4.111327	0.597394	0.697768
H	3.712493	4.886412	-0.802122
H	3.879902	3.247328	-0.198006
H	4.233193	3.602576	-1.886015
H	1.899571	-2.982429	1.003438
H	-3.040729	1.471253	2.795685
H	5.795995	-1.499375	1.089969

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	1.728963
F2	C20	1.335213
F3	C20	1.341775
F4	C20	1.337158
O5	C11	1.416545
O5	C10	1.400450
N6	C9	1.396173
N6	C17	1.380931
N6	C19	1.368348
N7	C12	1.390020
N7	C9	1.261919
N8	C23	1.374146
N8	C19	1.295041
C9	C10	1.507020
C10	H24	1.098648
C10	H25	1.094511
C11	C13	1.517285
C11	H26	1.097695
C11	H27	1.091838
C12	C14	1.399876
C12	C15	1.392387
C13	C18	1.519418
C13	H29	1.094423
C13	H28	1.093500
C14	C20	1.498037
C14	C16	1.388156
C15	C21	1.382665
C15	H30	1.082003
C16	C22	1.383286
C16	H31	1.080896
C17	C23	1.354741
C17	H32	1.075120
C18	H35	1.091938
C18	H34	1.091249
C18	H33	1.090410
C19	H36	1.077631
C21	C22	1.384734
C21	H37	1.081339
C23	H38	1.078447

Solvation input


CPCM Dielectric	-0.02497620Eh
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	-1579.97599435	Eh
Nuclear Repulsion	2158.03411028	Eh
Electronic Energy	-3738.01010463	Eh
One Electron Energy	-6457.91031531	Eh
Two Electron Energy	2719.90021068	Eh
Potential Energy	-3154.91095307	Eh
Kinetic Energy	1574.93495872	Eh
Virial Ratio	2.00320079
Dispersion correction	-0.019154292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.14610	-33.61261	-0.46650
y	26.24389	-23.11551	3.12838
z	1.88630	-1.44034	0.44596
μ [Debye]			8.11916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97599435	Eh
Final Single Point Energy	-1579.99514864
CPCM Dielectric	-0.0249762	Eh
Nuclear Repulsion	2158.03411028	Eh
Dispersion correction	-0.019154292	Eh

Report data

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