triflumizole_E_CONF205_octanol

Title:	triflumizole_E_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211596
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_CONF205_octanol
Cl	-5.052974	1.489106	0.711820
F	-2.731620	-2.466921	-1.644711
F	-0.693168	-1.835917	-1.884231
F	-1.249109	-3.081463	-0.219790
O	2.024127	2.027558	0.338060
N	2.620268	-0.907692	0.329052
N	0.369583	-0.814993	0.575386
N	4.783094	-1.336949	0.298545
C	1.409822	-0.238201	0.152548
C	1.476775	1.092843	-0.553025
C	1.952103	3.365443	-0.131409
C	-0.885136	-0.225145	0.552845
C	2.967586	3.701238	-1.209842
C	-1.931277	-0.829095	-0.155851
C	-1.158143	0.911265	1.311697
C	-3.210136	-0.294397	-0.112862
C	2.780237	-2.156519	0.894825
C	4.410855	3.593608	-0.743719
C	3.872525	-0.468675	-0.007060
C	-1.652478	-2.053439	-0.973815
C	-2.434799	1.441191	1.365488
C	-3.453234	0.834754	0.650783
C	4.112958	-2.396681	0.862295
H	0.466218	1.378127	-0.866392
H	2.065200	0.982511	-1.472590
H	2.122128	3.994717	0.745208
H	0.937250	3.580021	-0.491030
H	2.807332	3.080327	-2.096486
H	2.762152	4.726463	-1.529668
H	-0.364103	1.375232	1.881946
H	-4.020634	-0.748187	-0.665686
H	1.947718	-2.739101	1.247302
H	5.103152	3.859418	-1.543250
H	4.606085	4.262949	0.096452
H	4.667211	2.584490	-0.419460
H	4.053463	0.488995	-0.465353
H	-2.626251	2.320979	1.964508
H	4.632779	-3.275807	1.208887

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	1.729471
F2	C20	1.336270
F3	C20	1.340317
F4	C20	1.337196
O5	C11	1.419692
O5	C10	1.402611
N6	C9	1.394472
N6	C17	1.380311
N6	C19	1.368888
N7	C12	1.386632
N7	C9	1.262370
N8	C23	1.374747
N8	C19	1.294770
C9	C10	1.507977
C10	H25	1.097277
C10	H24	1.095815
C11	C13	1.518875
C11	H27	1.097860
C11	H26	1.092406
C12	C14	1.400506
C12	C15	1.393491
C13	C18	1.520487
C13	H28	1.094235
C13	H29	1.093425
C14	C20	1.498603
C14	C16	1.386806
C15	C21	1.383317
C15	H30	1.082104
C16	C22	1.384642
C16	H31	1.080947
C17	C23	1.354578
C17	H32	1.075514
C18	H34	1.091796
C18	H35	1.090496
C18	H33	1.090495
C19	H36	1.076988
C21	C22	1.384117
C21	H37	1.081437
C23	H38	1.078519

Solvation input


CPCM Dielectric	-0.02284655Eh
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	-1579.97709653	Eh
Nuclear Repulsion	2126.59588924	Eh
Electronic Energy	-3706.57298577	Eh
One Electron Energy	-6394.90535763	Eh
Two Electron Energy	2688.33237186	Eh
Potential Energy	-3154.90076463	Eh
Kinetic Energy	1574.92366810	Eh
Virial Ratio	2.00320868
Dispersion correction	-0.018711620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.48756	-39.07225	-0.58468
y	29.02474	-26.82434	2.20040
z	0.36771	-0.74327	-0.37556
μ [Debye]			5.86526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97709653	Eh
Final Single Point Energy	-1579.99580815
CPCM Dielectric	-0.02284655	Eh
Nuclear Repulsion	2126.59588924	Eh
Dispersion correction	-0.018711620	Eh

Report data

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