triflumizole_E_CONF102_octanol

Title:	triflumizole_E_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211657
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_CONF102_octanol
Cl	-5.373705	0.949070	0.840539
F	-0.287834	-0.610438	-2.049754
F	-0.857802	-2.496564	-1.185539
F	-2.224249	-1.441081	-2.459018
O	2.270517	2.105502	0.173418
N	2.530922	-0.611501	0.917729
N	0.273012	-0.742261	0.791638
N	4.005488	-2.241438	0.744397
C	1.280518	0.012796	0.894366
C	1.285926	1.527007	0.971712
C	2.013474	2.009145	-1.217270
C	-1.034017	-0.281699	0.785340
C	3.177319	2.600369	-1.980449
C	-1.868577	-0.560094	-0.305493
C	-1.579167	0.361491	1.894893
C	-3.199587	-0.170495	-0.289489
C	3.732257	-0.105306	1.374193
C	4.479621	1.836669	-1.793310
C	2.768109	-1.910094	0.553466
C	-1.310901	-1.277657	-1.497446
C	-2.908887	0.741515	1.919627
C	-3.710367	0.477314	0.822590
C	4.616977	-1.125462	1.263738
H	1.475162	1.831183	2.005422
H	0.285424	1.894141	0.713175
H	1.083769	2.539177	-1.462313
H	1.877645	0.962249	-1.520051
H	2.898983	2.601496	-3.037341
H	3.305691	3.649026	-1.697975
H	-0.958898	0.548841	2.761905
H	-3.846337	-0.369630	-1.132310
H	3.854904	0.896720	1.742737
H	4.363979	0.784951	-2.063697
H	5.267673	2.252152	-2.422977
H	4.831885	1.873109	-0.762563
H	1.990301	-2.537597	0.149512
H	-3.309364	1.239386	2.792215
H	5.662350	-1.120042	1.529850

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	1.729037
F2	C20	1.340482
F3	C20	1.337280
F4	C20	1.336238
O5	C11	1.417522
O5	C10	1.393323
N6	C9	1.397785
N6	C17	1.381231
N6	C19	1.369412
N7	C12	1.385814
N7	C9	1.263223
N8	C23	1.374422
N8	C19	1.295126
C9	C10	1.516195
C10	H25	1.096646
C10	H24	1.094025
C11	C13	1.512125
C11	H27	1.098234
C11	H26	1.097876
C12	C14	1.401396
C12	C15	1.393553
C13	C18	1.521266
C13	H29	1.093596
C13	H28	1.092929
C14	C20	1.498883
C14	C16	1.386950
C15	C21	1.383179
C15	H30	1.082379
C16	C22	1.384656
C16	H31	1.080874
C17	C23	1.354861
C17	H32	1.074673
C18	H33	1.092059
C18	H34	1.090932
C18	H35	1.089889
C19	H36	1.077926
C21	C22	1.384075
C21	H37	1.081512
C23	H38	1.078726

Solvation input


CPCM Dielectric	-0.02373404Eh
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	-1579.97858323	Eh
Nuclear Repulsion	2161.16260475	Eh
Electronic Energy	-3741.14118798	Eh
One Electron Energy	-6464.04015792	Eh
Two Electron Energy	2722.89896994	Eh
Potential Energy	-3154.90144937	Eh
Kinetic Energy	1574.92286614	Eh
Virial Ratio	2.00321014
Dispersion correction	-0.020027881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.43333	-38.04441	-0.61107
y	19.01719	-16.64067	2.37652
z	1.99083	-1.09879	0.89204
μ [Debye]			6.63647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97858323	Eh
Final Single Point Energy	-1579.99861111
CPCM Dielectric	-0.02373404	Eh
Nuclear Repulsion	2161.16260475	Eh
Dispersion correction	-0.020027881	Eh

Report data

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