triflumizole_E_CONF342_octanol

Title:	triflumizole_E_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211553
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_CONF342_octanol
Cl	-4.846800	1.672648	0.172867
F	-2.618795	-2.874567	1.155903
F	-1.227150	-3.131921	-0.457798
F	-0.548297	-2.376697	1.438729
O	1.776443	1.779150	0.419070
N	2.660404	-1.074567	-0.552642
N	0.420022	-0.794743	-0.806874
N	4.026307	-2.475293	-1.564406
C	1.462318	-0.468910	-0.173900
C	1.524880	0.517485	0.966029
C	1.628811	2.818569	1.367460
C	-0.807667	-0.201951	-0.529090
C	1.698645	4.157105	0.668675
C	-1.826333	-0.925034	0.100864
C	-1.068607	1.100353	-0.948341
C	-3.067667	-0.344091	0.319950
C	3.940408	-0.700826	-0.195344
C	3.020348	4.423814	-0.033568
C	2.784517	-2.151481	-1.386155
C	-1.558530	-2.326776	0.556891
C	-2.307044	1.679088	-0.740424
C	-3.298209	0.953561	-0.101157
C	4.759321	-1.573590	-0.831301
H	2.285930	0.215903	1.696246
H	0.563676	0.489543	1.494228
H	2.411346	2.746216	2.135601
H	0.664127	2.719482	1.882750
H	0.869675	4.238361	-0.040150
H	1.523221	4.922712	1.429533
H	-0.297886	1.659519	-1.459746
H	-3.856439	-0.890981	0.816845
H	4.154721	0.139466	0.441872
H	3.206452	3.712618	-0.839058
H	3.030953	5.422202	-0.472543
H	3.859678	4.364038	0.662236
H	1.924322	-2.648333	-1.804222
H	-2.489204	2.691568	-1.074282
H	5.837027	-1.604088	-0.804455

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	1.729251
F2	C20	1.335310
F3	C20	1.337036
F4	C20	1.341902
O5	C11	1.414790
O5	C10	1.397944
N6	C9	1.394875
N6	C17	1.380491
N6	C19	1.367440
N7	C12	1.391325
N7	C9	1.262222
N8	C23	1.373980
N8	C19	1.295635
C9	C10	1.508750
C10	H25	1.097127
C10	H24	1.096980
C11	C13	1.511574
C11	H26	1.098925
C11	H27	1.098161
C12	C14	1.399061
C12	C15	1.392787
C13	C18	1.520256
C13	H28	1.093721
C13	H29	1.093541
C14	C20	1.498185
C14	C16	1.387949
C15	C21	1.382711
C15	H30	1.080839
C16	C22	1.383612
C16	H31	1.080812
C17	C23	1.355277
C17	H32	1.076134
C18	H35	1.091875
C18	H34	1.090683
C18	H33	1.090527
C19	H36	1.077765
C21	C22	1.384724
C21	H37	1.081554
C23	H38	1.078472

Solvation input


CPCM Dielectric	-0.02243751Eh
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	-1579.97754712	Eh
Nuclear Repulsion	2141.15122786	Eh
Electronic Energy	-3721.12877498	Eh
One Electron Energy	-6423.96792031	Eh
Two Electron Energy	2702.83914532	Eh
Potential Energy	-3154.91738127	Eh
Kinetic Energy	1574.93983415	Eh
Virial Ratio	2.00319867
Dispersion correction	-0.018785116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.46517	-33.41034	0.05482
y	32.54935	-29.95984	2.58951
z	1.44605	0.13077	1.57682
μ [Debye]			7.70752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97754712	Eh
Final Single Point Energy	-1579.99633223
CPCM Dielectric	-0.02243751	Eh
Nuclear Repulsion	2141.15122786	Eh
Dispersion correction	-0.018785116	Eh

Report data

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