triflumizole_E_CONF232_octanol

Title:	triflumizole_E_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432888
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF232_octanol
Cl	-4.729363	1.851647	-0.301298
F	-1.118013	-3.020678	-0.102751
F	-0.433795	-1.910025	1.607956
F	-2.502305	-2.465876	1.441142
O	2.421220	1.600511	0.248105
N	2.713485	-1.161523	-0.638858
N	0.490655	-0.813069	-0.956860
N	4.048235	-2.614012	-1.622918
C	1.533289	-0.489789	-0.323719
C	1.631184	0.559176	0.753823
C	2.515640	2.719004	1.114481
C	-0.723899	-0.167728	-0.753438
C	1.327020	3.659925	1.010856
C	-1.728813	-0.749440	0.027461
C	-0.983800	1.042664	-1.390715
C	-2.960086	-0.124741	0.167291
C	3.967614	-0.980638	-0.087915
C	1.503499	4.866104	1.921433
C	2.835039	-2.166152	-1.562199
C	-1.451004	-2.037703	0.738842
C	-2.210365	1.667116	-1.255735
C	-3.191836	1.077858	-0.476576
C	4.766128	-1.882233	-0.707330
H	2.066350	0.116927	1.660671
H	0.623081	0.890223	1.018632
H	3.428332	3.245281	0.825524
H	2.651443	2.388088	2.152902
H	1.220131	3.987635	-0.026408
H	0.400942	3.141802	1.275188
H	-0.217498	1.493946	-2.006752
H	-3.738272	-0.563302	0.775822
H	4.184877	-0.245753	0.666212
H	1.574517	4.570380	2.969837
H	2.407639	5.426262	1.674973
H	0.660605	5.551644	1.832651
H	1.995099	-2.512959	-2.141261
H	-2.392692	2.608448	-1.756031
H	5.820095	-2.045901	-0.547905

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	1.730162
F2	C20	1.336189
F3	C20	1.344014
F4	C20	1.334838
O5	C11	1.417938
O5	C10	1.401530
N6	C9	1.394059
N6	C17	1.381701
N6	C19	1.369895
N7	C12	1.390319
N7	C9	1.261928
N8	C23	1.374472
N8	C19	1.294647
C9	C10	1.506986
C10	H24	1.098784
C10	H25	1.093612
C11	C13	1.519503
C11	H26	1.092461
C11	H27	1.098301
C12	C14	1.399301
C12	C15	1.392379
C13	C18	1.521566
C13	H28	1.093040
C13	H29	1.093592
C14	C16	1.387744
C14	C20	1.497619
C15	H30	1.081839
C15	C21	1.382976
C16	H31	1.080842
C16	C22	1.383661
C17	H32	1.075159
C17	C23	1.354316
C18	H34	1.091782
C18	H33	1.091626
C18	H35	1.090100
C19	H36	1.077538
C21	C22	1.384774
C21	H37	1.081501
C23	H38	1.078448

Solvation input


CPCM Dielectric	-0.02332361Eh
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	-1579.97732064	Eh
Nuclear Repulsion	2141.89469291	Eh
Electronic Energy	-3721.87201355	Eh
One Electron Energy	-6425.43270884	Eh
Two Electron Energy	2703.56069529	Eh
Potential Energy	-3154.90476004	Eh
Kinetic Energy	1574.92743941	Eh
Virial Ratio	2.00320642
Dispersion correction	-0.018674570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.62863	-29.69724	-0.06861
y	30.72120	-28.10845	2.61276
z	5.43800	-4.04100	1.39699
μ [Debye]			7.53282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97732064	Eh
Final Single Point Energy	-1579.99599521
CPCM Dielectric	-0.02332361	Eh
Nuclear Repulsion	2141.89469291	Eh
Dispersion correction	-0.018674570	Eh

Report data

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