triflumizole_E_CONF159_octanol

Title:	triflumizole_E_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432910
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_CONF159_octanol
Cl	-4.580584	1.899171	0.959402
F	-2.470246	-2.103149	-1.497871
F	-0.416678	-1.547194	-1.776943
F	-0.972887	-2.813830	-0.132517
O	0.776403	1.265210	-1.231200
N	2.838469	-1.309330	0.363810
N	0.712419	-0.697595	0.848529
N	4.117656	-2.800083	1.363968
C	1.712027	-0.517084	0.107802
C	1.873347	0.433364	-1.060547
C	0.917403	2.563230	-0.673769
C	-0.510589	-0.051168	0.792693
C	1.682486	3.509743	-1.582531
C	-1.571396	-0.545809	0.022223
C	-0.755895	1.019054	1.651467
C	-2.819283	0.060350	0.072726
C	4.027619	-1.344752	-0.338483
C	1.810203	4.890552	-0.957078
C	2.961055	-2.216335	1.381050
C	-1.360935	-1.747478	-0.844120
C	-1.996530	1.625014	1.702460
C	-3.021925	1.146752	0.903691
C	4.793430	-2.266434	0.294296
H	2.013087	-0.165037	-1.967137
H	2.804658	0.994577	-0.917575
H	1.398168	2.516037	0.311766
H	-0.096229	2.937134	-0.514886
H	2.680721	3.111600	-1.789349
H	1.166795	3.579643	-2.543697
H	0.042037	1.379137	2.287130
H	-3.637725	-0.308909	-0.529141
H	4.226447	-0.740175	-1.206099
H	2.358676	4.854128	-0.013824
H	2.343730	5.573448	-1.618469
H	0.832358	5.330851	-0.752612
H	2.168124	-2.388396	2.090072
H	-2.158254	2.462562	2.367484
H	5.794237	-2.577185	0.039307

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	1.731663
F2	C20	1.335838
F3	C20	1.342346
F4	C20	1.339428
O5	C11	1.419671
O5	C10	1.387219
N6	C19	1.368380
N6	C9	1.400737
N6	C17	1.381502
N7	C12	1.384462
N7	C9	1.257170
N8	C23	1.373190
N8	C19	1.295677
C9	C10	1.514733
C10	H24	1.095224
C10	H25	1.096696
C11	H27	1.092015
C11	H26	1.097562
C11	C13	1.518910
C12	C15	1.393931
C12	C14	1.401287
C13	H29	1.093007
C13	C18	1.521229
C13	H28	1.094424
C14	C16	1.388237
C14	C20	1.496280
C15	C21	1.381652
C15	H30	1.081861
C16	H31	1.080946
C16	C22	1.382692
C17	C23	1.355129
C17	H32	1.076013
C18	H33	1.091731
C18	H34	1.090154
C18	H35	1.091719
C19	H36	1.077523
C21	C22	1.384991
C21	H37	1.081618
C23	H38	1.078518

Solvation input


CPCM Dielectric	-0.02636077Eh
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	-1579.97561616	Eh
Nuclear Repulsion	2175.72726184	Eh
Electronic Energy	-3755.70287800	Eh
One Electron Energy	-6493.52052927	Eh
Two Electron Energy	2737.81765127	Eh
Potential Energy	-3154.89289147	Eh
Kinetic Energy	1574.91727530	Eh
Virial Ratio	2.00321181
Dispersion correction	-0.019558989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.38175	-29.26716	1.11459
y	28.26361	-25.65892	2.60468
z	-2.55589	1.89943	-0.65646
μ [Debye]			7.39206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97561616	Eh
Final Single Point Energy	-1579.99517515
CPCM Dielectric	-0.02636077	Eh
Nuclear Repulsion	2175.72726184	Eh
Dispersion correction	-0.019558989	Eh

Report data

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