triflumizole_E_CONF46_octanol

Title:	triflumizole_E_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211534
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_CONF46_octanol
Cl	-5.366149	1.192556	-0.458064
F	-0.911206	-2.790533	0.162365
F	-0.288593	-1.378499	1.662224
F	-2.246214	-2.251925	1.753318
O	2.285200	2.043937	0.539246
N	2.536693	-0.279966	-1.061069
N	0.280077	-0.416302	-0.975150
N	4.677154	-0.538650	-1.522399
C	1.295618	0.324170	-0.847896
C	1.327285	1.785338	-0.440752
C	1.966465	1.502956	1.809890
C	-1.024953	0.020200	-0.822896
C	3.110363	1.763320	2.764223
C	-1.871428	-0.643004	0.076983
C	-1.560603	1.030993	-1.619114
C	-3.202269	-0.272829	0.194236
C	2.761337	-1.640458	-1.134923
C	4.406976	1.074277	2.364635
C	3.739401	0.328450	-1.306721
C	-1.329475	-1.764367	0.911827
C	-2.890951	1.395347	-1.513769
C	-3.702707	0.744380	-0.601434
C	4.080872	-1.772288	-1.409440
H	0.323607	2.080666	-0.113643
H	1.568503	2.400421	-1.312192
H	1.790118	0.420792	1.743196
H	1.040248	1.956257	2.187268
H	3.266824	2.841200	2.864393
H	2.792095	1.408429	3.747702
H	-0.933954	1.524228	-2.350982
H	-3.857410	-0.770612	0.895082
H	1.977750	-2.359601	-0.973979
H	4.264604	-0.002452	2.248609
H	4.802901	1.458550	1.424655
H	5.175062	1.221653	3.124986
H	3.864199	1.397994	-1.328999
H	-3.284460	2.181911	-2.143011
H	4.640652	-2.686250	-1.531020

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	1.728715
F2	C20	1.337781
F3	C20	1.339935
F4	C20	1.336499
O5	C11	1.417317
O5	C10	1.394586
N6	C9	1.396671
N6	C17	1.380890
N6	C19	1.370044
N7	C12	1.384492
N7	C9	1.263256
N8	C23	1.374836
N8	C19	1.295284
C9	C10	1.517162
C10	H24	1.096170
C10	H25	1.093582
C11	C13	1.512297
C11	H26	1.098465
C11	H27	1.098077
C12	C14	1.402192
C12	C15	1.393767
C13	C18	1.521728
C13	H28	1.093773
C13	H29	1.092920
C14	C20	1.499377
C14	C16	1.386332
C15	C21	1.383357
C15	H30	1.082405
C16	C22	1.385007
C16	H31	1.080825
C17	C23	1.354220
C17	H32	1.075676
C18	H33	1.092281
C18	H35	1.090784
C18	H34	1.089947
C19	H36	1.077031
C21	C22	1.383857
C21	H37	1.081424
C23	H38	1.078639

Solvation input


CPCM Dielectric	-0.02353868Eh
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	-1579.97882380	Eh
Nuclear Repulsion	2160.88926132	Eh
Electronic Energy	-3740.86808512	Eh
One Electron Energy	-6463.51502914	Eh
Two Electron Energy	2722.64694401	Eh
Potential Energy	-3154.89766619	Eh
Kinetic Energy	1574.91884239	Eh
Virial Ratio	2.00321285
Dispersion correction	-0.019970962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.23950	-37.36127	-1.12177
y	16.76872	-15.21668	1.55205
z	5.24160	-5.21985	0.02176
μ [Debye]			4.86786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9788238	Eh
Final Single Point Energy	-1579.99879476
CPCM Dielectric	-0.02353868	Eh
Nuclear Repulsion	2160.88926132	Eh
Dispersion correction	-0.019970962	Eh

Report data

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