triflumizole_E_CONF69_octanol

Title:	triflumizole_E_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432847
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_CONF69_octanol
Cl	-4.648816	1.904356	-0.312780
F	-1.879587	-1.787079	1.979310
F	-0.734078	-2.650454	0.381709
F	0.158377	-1.185022	1.676495
O	1.114515	1.737185	0.207478
N	2.794524	-1.174039	-1.149595
N	0.596031	-0.642233	-1.180943
N	4.813643	-2.049755	-1.294166
C	1.742928	-0.326762	-0.775944
C	2.158218	0.830191	0.095594
C	1.397136	2.815032	1.085941
C	-0.598576	0.007877	-0.921702
C	1.106658	2.491626	2.540844
C	-1.434666	-0.417766	0.116116
C	-1.060069	0.996583	-1.788502
C	-2.679595	0.170774	0.304101
C	2.675169	-2.311162	-1.921509
C	-0.369019	2.252582	2.817680
C	4.115279	-1.075355	-0.803151
C	-0.977339	-1.507373	1.034175
C	-2.296630	1.581337	-1.605894
C	-3.098732	1.169805	-0.552223
C	3.925335	-2.827882	-1.996133
H	3.042676	1.304524	-0.350933
H	2.480219	0.420983	1.063855
H	0.767042	3.645164	0.757597
H	2.438984	3.138572	0.966395
H	1.698116	1.629271	2.863455
H	1.462784	3.335358	3.138531
H	-0.434662	1.311370	-2.612971
H	-3.323563	-0.143049	1.113481
H	1.733823	-2.632689	-2.330016
H	-0.539231	1.990580	3.862691
H	-0.959520	3.145639	2.602722
H	-0.768155	1.444563	2.205814
H	4.505616	-0.277913	-0.191481
H	-2.630112	2.355998	-2.283175
H	4.240595	-3.717674	-2.517877

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	1.731952
F2	C20	1.336251
F3	C20	1.338477
F4	C20	1.344000
O5	C11	1.418917
O5	C10	1.387253
N6	C19	1.368998
N6	C9	1.401195
N6	C17	1.379545
N7	C12	1.384534
N7	C9	1.256550
N8	C19	1.295478
N8	C23	1.373801
C9	C10	1.506846
C10	H25	1.099393
C10	H24	1.098474
C11	H26	1.092679
C11	C13	1.518457
C11	H27	1.097459
C12	C15	1.393506
C12	C14	1.399030
C13	H29	1.093590
C13	H28	1.094329
C13	C18	1.520330
C14	C16	1.389808
C14	C20	1.496404
C15	C21	1.379988
C15	H30	1.081653
C16	H31	1.080868
C16	C22	1.380952
C17	C23	1.354800
C17	H32	1.075356
C18	H33	1.090718
C18	H34	1.091993
C18	H35	1.089304
C19	H36	1.078154
C21	H37	1.081674
C21	C22	1.386704
C23	H38	1.078580

Solvation input


CPCM Dielectric	-0.02391200Eh
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	-1579.97481577	Eh
Nuclear Repulsion	2208.58007723	Eh
Electronic Energy	-3788.55489300	Eh
One Electron Energy	-6559.43234421	Eh
Two Electron Energy	2770.87745121	Eh
Potential Energy	-3154.90330838	Eh
Kinetic Energy	1574.92849262	Eh
Virial Ratio	2.00320416
Dispersion correction	-0.020726177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.71911	-21.22636	0.49275
y	18.62808	-16.60947	2.01862
z	4.49416	-4.30401	0.19016
μ [Debye]			5.30364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97481577	Eh
Final Single Point Energy	-1579.99554194
CPCM Dielectric	-0.023912	Eh
Nuclear Repulsion	2208.58007723	Eh
Dispersion correction	-0.020726177	Eh

Report data

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