triflumizole_E_CONF49_octanol

Title:	triflumizole_E_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211532
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_CONF49_octanol
Cl	-4.444511	2.061517	-0.448224
F	-0.761942	-2.704650	0.326659
F	0.067099	-1.288739	1.715063
F	-2.001263	-1.846534	1.854680
O	1.153423	1.468735	0.439292
N	2.870187	-1.357126	-1.034200
N	0.693495	-0.745898	-1.153563
N	4.872657	-2.276353	-1.130076
C	1.825691	-0.500756	-0.665392
C	2.214933	0.590499	0.302022
C	1.154182	2.219358	1.634903
C	-0.484956	-0.051826	-0.930758
C	-0.100403	3.065492	1.674265
C	-1.387324	-0.449540	0.061564
C	-0.856562	0.973499	-1.798382
C	-2.603742	0.205382	0.209858
C	2.764400	-2.440396	-1.881853
C	-0.167599	3.903690	2.941364
C	4.171701	-1.317112	-0.613292
C	-1.025717	-1.569290	0.984727
C	-2.064256	1.625462	-1.654330
C	-2.930707	1.242293	-0.642189
C	4.004057	-2.985517	-1.924149
H	3.114518	1.099218	-0.069672
H	2.495018	0.115549	1.253377
H	2.045791	2.859362	1.688970
H	1.187560	1.549224	2.505125
H	-0.126314	3.716609	0.796693
H	-0.975535	2.413667	1.608899
H	-0.179752	1.267613	-2.589249
H	-3.297814	-0.085465	0.985791
H	1.838870	-2.709263	-2.358827
H	-0.171023	3.279344	3.836838
H	0.681352	4.585764	3.017614
H	-1.074364	4.508422	2.962399
H	4.546254	-0.567357	0.064719
H	-2.324615	2.429715	-2.329121
H	4.324729	-3.850149	-2.483414

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	1.732153
F2	C20	1.338534
F3	C20	1.344004
F4	C20	1.336178
O5	C11	1.411709
O5	C10	1.384538
N6	C9	1.400129
N6	C17	1.379558
N6	C19	1.368468
N7	C12	1.385686
N7	C9	1.257089
N8	C23	1.374020
N8	C19	1.295588
C9	C10	1.509383
C10	H25	1.099591
C10	H24	1.098273
C11	C13	1.513762
C11	H26	1.098861
C11	H27	1.098854
C12	C14	1.398981
C12	C15	1.393612
C13	C18	1.520734
C13	H29	1.093163
C13	H28	1.093050
C14	C20	1.495603
C14	C16	1.389456
C15	C21	1.379975
C15	H30	1.081686
C16	C22	1.381331
C16	H31	1.080926
C17	C23	1.354878
C17	H32	1.075360
C18	H34	1.091676
C18	H33	1.091647
C18	H35	1.090122
C19	H36	1.078017
C21	C22	1.386357
C21	H37	1.081643
C23	H38	1.078516

Solvation input


CPCM Dielectric	-0.02367883Eh
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	-1579.97691433	Eh
Nuclear Repulsion	2195.58570992	Eh
Electronic Energy	-3775.56262425	Eh
One Electron Energy	-6533.31713839	Eh
Two Electron Energy	2757.75451414	Eh
Potential Energy	-3154.90780725	Eh
Kinetic Energy	1574.93089292	Eh
Virial Ratio	2.00320396
Dispersion correction	-0.020125150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.03129	-19.66655	0.36474
y	22.00086	-20.14971	1.85114
z	5.32008	-4.95692	0.36316
μ [Debye]			4.88373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97691433	Eh
Final Single Point Energy	-1579.99703947
CPCM Dielectric	-0.02367883	Eh
Nuclear Repulsion	2195.58570992	Eh
Dispersion correction	-0.020125150	Eh

Report data

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