triflumizole_E_CONF162_octanol

Title:	triflumizole_E_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211626
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_CONF162_octanol
Cl	-4.902471	1.722555	-0.377848
F	-1.115278	-2.986601	0.007369
F	-0.403442	-1.762355	1.626641
F	-2.458722	-2.383205	1.569256
O	2.418174	1.642146	0.155151
N	2.632461	-1.082083	-0.761235
N	0.400196	-0.775183	-1.019363
N	4.733372	-1.749661	-0.714025
C	1.453244	-0.420307	-0.422655
C	1.562816	0.644484	0.639395
C	2.812211	2.590639	1.131457
C	-0.826868	-0.158075	-0.808298
C	1.723017	3.581195	1.507585
C	-1.788902	-0.730176	0.032259
C	-1.150748	1.001416	-1.508024
C	-3.041321	-0.147348	0.165546
C	2.759230	-2.050445	-1.737404
C	2.248901	4.613439	2.494335
C	3.866543	-0.949381	-0.181084
C	-1.446963	-1.966801	0.804762
C	-2.398214	1.584188	-1.378463
C	-3.337306	1.003875	-0.542370
C	4.054863	-2.440779	-1.689923
H	1.942805	0.193031	1.566939
H	0.562363	1.024865	0.864076
H	3.661768	3.122793	0.697799
H	3.178222	2.076352	2.031366
H	1.360510	4.078845	0.604241
H	0.867204	3.063455	1.950049
H	-0.418513	1.443763	-2.170307
H	-3.787213	-0.579842	0.817323
H	1.933846	-2.357615	-2.354686
H	2.595593	4.145600	3.417746
H	3.085240	5.176697	2.076089
H	1.473512	5.330623	2.763758
H	4.068918	-0.261201	0.622429
H	-2.630477	2.485402	-1.929380
H	4.542564	-3.183232	-2.301713

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	1.730118
F2	C20	1.336354
F3	C20	1.343957
F4	C20	1.334728
O5	C11	1.417067
O5	C10	1.400521
N6	C9	1.393964
N6	C17	1.380834
N6	C19	1.370089
N7	C12	1.389625
N7	C9	1.261312
N8	C23	1.374917
N8	C19	1.294553
C9	C10	1.507891
C10	H24	1.099336
C10	H25	1.093653
C11	C13	1.519545
C11	H27	1.099223
C11	H26	1.092243
C12	C14	1.399766
C12	C15	1.392456
C13	C18	1.521761
C13	H29	1.093730
C13	H28	1.093205
C14	C20	1.497640
C14	C16	1.387807
C15	C21	1.382961
C15	H30	1.081877
C16	C22	1.383498
C16	H31	1.080842
C17	C23	1.353987
C17	H32	1.075476
C18	H33	1.091676
C18	H34	1.091628
C18	H35	1.090032
C19	H36	1.077117
C21	C22	1.384814
C21	H37	1.081500
C23	H38	1.078599

Solvation input


CPCM Dielectric	-0.02302629Eh
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	-1579.97823565	Eh
Nuclear Repulsion	2131.90471874	Eh
Electronic Energy	-3711.88295439	Eh
One Electron Energy	-6405.50354881	Eh
Two Electron Energy	2693.62059442	Eh
Potential Energy	-3154.90205003	Eh
Kinetic Energy	1574.92381438	Eh
Virial Ratio	2.00320931
Dispersion correction	-0.018160882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.43155	-31.98782	-0.55627
y	28.43213	-26.50193	1.93019
z	5.48110	-4.87828	0.60282
μ [Debye]			5.33080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97823565	Eh
Final Single Point Energy	-1579.99639653
CPCM Dielectric	-0.02302629	Eh
Nuclear Repulsion	2131.90471874	Eh
Dispersion correction	-0.018160882	Eh

Report data

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