triflumizole_E_CONF81_octanol

Title:	triflumizole_E_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432842
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_CONF81_octanol
Cl	-5.018789	1.460519	-0.616274
F	-0.833224	-2.663748	0.680118
F	-0.051706	-1.021305	1.829362
F	-2.057877	-1.708299	2.160730
O	2.646482	1.911591	0.063300
N	2.726277	-0.696817	-1.119216
N	0.467025	-0.668730	-0.968640
N	4.056447	-2.449551	-1.277688
C	1.531833	0.012341	-0.976327
C	1.649282	1.517011	-0.830836
C	2.423434	1.576811	1.424029
C	-0.799953	-0.118664	-0.868492
C	1.318779	2.377680	2.092802
C	-1.649999	-0.515141	0.173487
C	-1.297424	0.747540	-1.840504
C	-2.943435	-0.021282	0.252614
C	3.985407	-0.211032	-1.419444
C	1.226411	2.037818	3.573332
C	2.842432	-2.061272	-1.052334
C	-1.149579	-1.476778	1.208545
C	-2.590080	1.234197	-1.770960
C	-3.403733	0.851383	-0.718882
C	4.778945	-1.304412	-1.516774
H	0.667311	1.918424	-0.564138
H	1.902101	1.945973	-1.804472
H	3.372916	1.775882	1.924747
H	2.232489	0.501592	1.538889
H	1.519965	3.444587	1.966224
H	0.351254	2.182249	1.622944
H	-0.669222	1.030614	-2.675180
H	-3.599066	-0.310105	1.061782
H	4.207519	0.833290	-1.542909
H	2.161650	2.253058	4.093440
H	0.440526	2.616227	4.059129
H	0.997506	0.982092	3.729270
H	1.999635	-2.692984	-0.824197
H	-2.952521	1.907458	-2.535636
H	5.833189	-1.332923	-1.742617

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	1.729156
F2	C20	1.337241
F3	C20	1.340968
F4	C20	1.336138
O5	C11	1.418947
O5	C10	1.396274
N6	C19	1.371022
N6	C9	1.396431
N6	C17	1.382582
N7	C12	1.384859
N7	C9	1.264015
N8	C23	1.374958
N8	C19	1.294364
C9	C10	1.516243
C10	H25	1.093569
C10	H24	1.093859
C11	H26	1.091725
C11	C13	1.519510
C11	H27	1.098066
C12	C15	1.393770
C12	C14	1.401960
C13	C18	1.521843
C13	H28	1.093064
C13	H29	1.093190
C14	C16	1.386771
C14	C20	1.498837
C15	C21	1.382979
C15	H30	1.082337
C16	H31	1.080751
C16	C22	1.384638
C17	H32	1.074796
C17	C23	1.354495
C18	H33	1.091564
C18	H35	1.091454
C18	H34	1.090033
C19	H36	1.077689
C21	H37	1.081376
C21	C22	1.383996
C23	H38	1.078540

Solvation input


CPCM Dielectric	-0.02339480Eh
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	-1579.97661930	Eh
Nuclear Repulsion	2179.45583394	Eh
Electronic Energy	-3759.43245324	Eh
One Electron Energy	-6500.51761587	Eh
Two Electron Energy	2741.08516264	Eh
Potential Energy	-3154.89331162	Eh
Kinetic Energy	1574.91669233	Eh
Virial Ratio	2.00321282
Dispersion correction	-0.020145541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.87149	-27.38668	-0.51519
y	19.06067	-16.54545	2.51522
z	4.22248	-4.68809	-0.46561
μ [Debye]			6.63236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.9766193	Eh
Final Single Point Energy	-1579.99676484
CPCM Dielectric	-0.0233948	Eh
Nuclear Repulsion	2179.45583394	Eh
Dispersion correction	-0.020145541	Eh

Report data

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