triflumizole_E_CONF229_gas

Title:	triflumizole_E_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432970
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF229_gas
Cl	-4.997101	1.648943	0.460694
F	-1.150027	-3.012080	0.029373
F	-2.576634	-2.464839	-1.480025
F	-0.536493	-1.807468	-1.645701
O	2.224446	1.685208	-0.378763
N	2.583352	-1.046284	0.578342
N	0.363568	-0.753551	0.955776
N	3.963375	-2.491338	1.519364
C	1.381104	-0.406619	0.295739
C	1.416410	0.628152	-0.802392
C	2.361240	2.696876	-1.349681
C	-0.882077	-0.168113	0.782475
C	3.285081	3.775752	-0.825038
C	-1.865757	-0.770890	-0.010444
C	-1.200813	0.999431	1.471692
C	-3.129493	-0.206353	-0.107092
C	3.826921	-0.835227	0.010636
C	3.461445	4.898206	-1.837703
C	2.744503	-2.066504	1.485246
C	-1.536203	-2.020929	-0.771477
C	-2.460226	1.561878	1.376184
C	-3.421888	0.955645	0.585274
C	4.649330	-1.732365	0.604906
H	0.393644	0.959793	-1.016876
H	1.797540	0.159450	-1.723033
H	1.379193	3.127177	-1.596663
H	2.764968	2.278122	-2.284806
H	2.881168	4.173835	0.108561
H	4.254526	3.333977	-0.582759
H	-0.448472	1.459360	2.098240
H	-3.891774	-0.663615	-0.721302
H	4.018898	-0.073791	-0.722163
H	3.888689	4.532333	-2.772694
H	2.510669	5.377695	-2.075279
H	4.128549	5.669566	-1.455275
H	1.916978	-2.438558	2.066330
H	-2.691805	2.468996	1.917216
H	5.703423	-1.875352	0.430212

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	1.725537
F2	C20	1.331493
F3	C20	1.334763
F4	C20	1.345085
O5	C11	1.408853
O5	C10	1.396335
N6	C19	1.374516
N6	C17	1.383221
N6	C9	1.390840
N7	C12	1.387228
N7	C9	1.261503
N8	C23	1.372154
N8	C19	1.291239
C9	C10	1.509268
C10	H25	1.101146
C10	H24	1.096376
C11	H27	1.101277
C11	C13	1.514168
C11	H26	1.100262
C12	C15	1.392757
C12	C14	1.399888
C13	H29	1.092560
C13	H28	1.092347
C13	C18	1.522004
C14	C16	1.387469
C14	C20	1.500125
C15	H30	1.081718
C15	C21	1.382602
C16	H31	1.080470
C16	C22	1.383873
C17	H32	1.074074
C17	C23	1.354389
C18	H33	1.091150
C18	H34	1.091021
C18	H35	1.089163
C19	H36	1.077442
C21	C22	1.384865
C21	H37	1.081299
C23	H38	1.077996

Total SCF energy

	Value	Units
Total Energy	-1579.95701575	Eh
Nuclear Repulsion	2118.54958808	Eh
Electronic Energy	-3698.50660383	Eh
One Electron Energy	-6378.74759460	Eh
Two Electron Energy	2680.24099078	Eh
Potential Energy	-3154.90401526	Eh
Kinetic Energy	1574.94699951	Eh
Virial Ratio	2.00318107
Dispersion correction	-0.017742471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.37191	-37.27429	0.09762
y	31.16594	-29.17808	1.98786
z	-5.45918	4.55568	-0.90350
μ [Debye]			5.55568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95701575	Eh
Final Single Point Energy	-1579.97475822
Nuclear Repulsion	2118.54958808	Eh
Dispersion correction	-0.017742471	Eh

Report data

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