triflumizole_E_CONF183_octanol

Title:	triflumizole_E_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211610
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_CONF183_octanol
Cl	-4.691112	1.907127	-0.203243
F	-0.481529	-2.033745	1.527263
F	-2.553540	-2.544088	1.281814
F	-1.145581	-3.012778	-0.268859
O	2.558027	1.397165	0.603715
N	2.710885	-1.197774	-0.598138
N	0.509928	-0.774326	-0.952595
N	4.782102	-1.947376	-0.499472
C	1.532518	-0.537150	-0.252026
C	1.618509	0.403790	0.922951
C	2.367403	2.619135	1.300058
C	-0.705617	-0.135337	-0.733007
C	1.345064	3.519019	0.627259
C	-1.727239	-0.748325	0.001826
C	-0.951425	1.105015	-1.315838
C	-2.953299	-0.117689	0.161716
C	2.888809	-2.005089	-1.703317
C	1.186543	4.836414	1.370969
C	3.897605	-1.204397	0.086201
C	-1.481845	-2.084840	0.632110
C	-2.171596	1.736913	-1.158090
C	-3.165746	1.121323	-0.416286
C	4.166771	-2.446175	-1.622963
H	1.905263	-0.148785	1.827516
H	0.624258	0.817473	1.111639
H	3.343121	3.111911	1.315168
H	2.089992	2.430946	2.345749
H	1.659722	3.707684	-0.403089
H	0.373729	3.018379	0.572669
H	-0.177129	1.578050	-1.904813
H	-3.743481	-0.579908	0.736359
H	2.107190	-2.179791	-2.420922
H	2.133176	5.376298	1.437233
H	0.473762	5.488207	0.864521
H	0.822689	4.682753	2.389101
H	4.049568	-0.655001	1.000531
H	-2.337286	2.704368	-1.612221
H	4.681776	-3.099994	-2.309074

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	1.729051
F2	C20	1.343332
F3	C20	1.334749
F4	C20	1.336371
O5	C11	1.419310
O5	C10	1.404065
N6	C9	1.394549
N6	C17	1.380158
N6	C19	1.369915
N7	C12	1.390710
N7	C9	1.262038
N8	C23	1.374651
N8	C19	1.295131
C9	C10	1.507758
C10	H24	1.098091
C10	H25	1.093285
C11	C13	1.519087
C11	H27	1.098108
C11	H26	1.093198
C12	C14	1.399802
C12	C15	1.392331
C13	C18	1.521106
C13	H29	1.094126
C13	H28	1.093719
C14	C20	1.497915
C14	C16	1.387980
C15	C21	1.383111
C15	H30	1.081752
C16	C22	1.383608
C16	H31	1.080855
C17	C23	1.354327
C17	H32	1.075363
C18	H35	1.092060
C18	H33	1.091778
C18	H34	1.090587
C19	H36	1.077464
C21	C22	1.384759
C21	H37	1.081507
C23	H38	1.078637

Solvation input


CPCM Dielectric	-0.02331827Eh
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	-1579.97704533	Eh
Nuclear Repulsion	2150.81929025	Eh
Electronic Energy	-3730.79633558	Eh
One Electron Energy	-6443.23526725	Eh
Two Electron Energy	2712.43893167	Eh
Potential Energy	-3154.89520721	Eh
Kinetic Energy	1574.91816188	Eh
Virial Ratio	2.00321216
Dispersion correction	-0.019137033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.27038	-28.10824	-0.83785
y	29.38648	-27.28720	2.09928
z	2.50974	-1.99007	0.51967
μ [Debye]			5.89514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97704533	Eh
Final Single Point Energy	-1579.99618236
CPCM Dielectric	-0.02331827	Eh
Nuclear Repulsion	2150.81929025	Eh
Dispersion correction	-0.019137033	Eh

Report data

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