triflumizole_E_CONF129_octanol

Title:	triflumizole_E_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211646
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_CONF129_octanol
Cl	-5.337800	0.953716	0.784525
F	-0.116151	-0.333769	-1.990162
F	-0.784329	-2.308825	-1.460593
F	-2.040639	-1.029764	-2.640175
O	2.357502	1.974815	0.546936
N	2.518379	-0.822322	1.026170
N	0.264098	-0.883314	0.822632
N	3.949383	-2.480926	0.770401
C	1.285190	-0.164350	1.011455
C	1.306781	1.339844	1.205443
C	2.263023	1.956033	-0.867036
C	-1.031232	-0.389369	0.802493
C	3.451931	2.694198	-1.443741
C	-1.805565	-0.491822	-0.360703
C	-1.624923	0.116830	1.956893
C	-3.127653	-0.072211	-0.364467
C	3.732507	-0.373415	1.511276
C	3.402093	2.725926	-2.963625
C	2.721954	-2.107399	0.596603
C	-1.189072	-1.043019	-1.610536
C	-2.944720	0.530808	1.958812
C	-3.688535	0.435728	0.795112
C	4.589404	-1.410387	1.347006
H	1.411267	1.556246	2.272653
H	0.334040	1.740108	0.894861
H	1.324718	2.429009	-1.187439
H	2.254826	0.925329	-1.245767
H	3.472644	3.714710	-1.052290
H	4.373254	2.206600	-1.113882
H	-1.050403	0.173195	2.872324
H	-3.726543	-0.134908	-1.262168
H	3.882305	0.603820	1.932322
H	2.512816	3.245225	-3.325434
H	4.270740	3.243171	-3.371513
H	3.393190	1.719916	-3.387452
H	1.929076	-2.692003	0.159479
H	-3.383021	0.923303	2.866305
H	5.633795	-1.447499	1.613955

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	1.728727
F2	C20	1.341011
F3	C20	1.337372
F4	C20	1.336225
O5	C11	1.417249
O5	C10	1.393138
N6	C9	1.397819
N6	C17	1.382372
N6	C19	1.370180
N7	C12	1.386458
N7	C9	1.263009
N8	C23	1.374101
N8	C19	1.294724
C9	C10	1.516805
C10	H25	1.096767
C10	H24	1.093931
C11	C13	1.513598
C11	H26	1.098536
C11	H27	1.098114
C12	C14	1.401111
C12	C15	1.393322
C13	C18	1.521032
C13	H29	1.093341
C13	H28	1.093210
C14	C20	1.498654
C14	C16	1.387085
C15	C21	1.383201
C15	H30	1.082250
C16	C22	1.384635
C16	H31	1.080957
C17	C23	1.355200
C17	H32	1.074573
C18	H35	1.091680
C18	H33	1.091508
C18	H34	1.090166
C19	H36	1.077727
C21	C22	1.384377
C21	H37	1.081528
C23	H38	1.078606

Solvation input


CPCM Dielectric	-0.02344587Eh
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	-1579.97879686	Eh
Nuclear Repulsion	2151.77639219	Eh
Electronic Energy	-3731.75518906	Eh
One Electron Energy	-6445.23497240	Eh
Two Electron Energy	2713.47978335	Eh
Potential Energy	-3154.89208192	Eh
Kinetic Energy	1574.91328505	Eh
Virial Ratio	2.00321638
Dispersion correction	-0.019100086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.89230	-35.42235	-0.53005
y	19.19887	-16.97405	2.22483
z	1.56836	-0.51778	1.05058
μ [Debye]			6.39732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97879686	Eh
Final Single Point Energy	-1579.99789695
CPCM Dielectric	-0.02344587	Eh
Nuclear Repulsion	2151.77639219	Eh
Dispersion correction	-0.019100086	Eh

Report data

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