triflumizole_E_CONF27_octanol

Title:	triflumizole_E_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432882
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_CONF27_octanol
Cl	-5.331576	0.915833	0.958117
F	-0.316996	-0.317157	-2.188471
F	-0.833719	-2.281119	-1.475828
F	-2.254096	-1.139770	-2.607288
O	2.358028	2.177162	0.652884
N	2.573616	-0.658112	0.861958
N	0.323636	-0.717785	0.626758
N	4.682925	-1.151068	1.269946
C	1.332658	-0.017254	0.924198
C	1.364326	1.448693	1.308453
C	2.068565	2.544713	-0.690087
C	-0.984704	-0.269197	0.700151
C	2.574994	1.566420	-1.735810
C	-1.841013	-0.445304	-0.396707
C	-1.517370	0.245454	1.881433
C	-3.172908	-0.068173	-0.317163
C	2.831044	-1.846326	0.211016
C	4.084879	1.387079	-1.737696
C	3.736210	-0.290449	1.483024
C	-1.310924	-1.046049	-1.664284
C	-2.849029	0.608986	1.969688
C	-3.667530	0.458649	0.864376
C	4.132823	-2.122294	0.469228
H	1.552921	1.528963	2.383475
H	0.372010	1.879089	1.132809
H	2.549774	3.514532	-0.844666
H	0.989661	2.702660	-0.812345
H	2.081291	0.597243	-1.639193
H	2.254350	1.961737	-2.704103
H	-0.888935	0.337061	2.757912
H	-3.834602	-0.185992	-1.163722
H	2.081348	-2.358345	-0.366072
H	4.452078	0.949461	-0.809523
H	4.396348	0.728894	-2.550114
H	4.596818	2.342330	-1.875359
H	3.827248	0.601492	2.081104
H	-3.237267	1.003095	2.898958
H	4.708246	-2.966381	0.121656

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	1.728252
F2	C20	1.339384
F3	C20	1.337400
F4	C20	1.337017
O5	C11	1.422130
O5	C10	1.395665
N6	C19	1.368402
N6	C17	1.379075
N6	C9	1.398052
N7	C9	1.263859
N7	C12	1.385053
N8	C23	1.373696
N8	C19	1.297049
C9	C10	1.515802
C10	H24	1.094387
C10	H25	1.095802
C11	H26	1.093620
C11	C13	1.518902
C11	H27	1.097237
C12	C14	1.402632
C12	C15	1.394283
C13	C18	1.520500
C13	H29	1.093928
C13	H28	1.091962
C14	C16	1.386542
C14	C20	1.499547
C15	H30	1.082376
C15	C21	1.383206
C16	H31	1.080917
C16	C22	1.385001
C17	C23	1.355530
C17	H32	1.075750
C18	H34	1.090983
C18	H35	1.092491
C18	H33	1.089885
C19	H36	1.077751
C21	H37	1.081477
C21	C22	1.383568
C23	H38	1.079074

Solvation input


CPCM Dielectric	-0.02418346Eh
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	-1579.97523460	Eh
Nuclear Repulsion	2183.02324653	Eh
Electronic Energy	-3762.99848113	Eh
One Electron Energy	-6507.77763936	Eh
Two Electron Energy	2744.77915823	Eh
Potential Energy	-3154.88621771	Eh
Kinetic Energy	1574.91098310	Eh
Virial Ratio	2.00321558
Dispersion correction	-0.021246621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.75190	-35.95962	-1.20772
y	14.12124	-12.70346	1.41778
z	3.19500	-2.56269	0.63231
μ [Debye]			4.99933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9752346	Eh
Final Single Point Energy	-1579.99648122
CPCM Dielectric	-0.02418346	Eh
Nuclear Repulsion	2183.02324653	Eh
Dispersion correction	-0.021246621	Eh

Report data

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