triflumizole_E_CONF244_octanol

Title:	triflumizole_E_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211580
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_CONF244_octanol
Cl	-5.032471	1.623828	-0.326018
F	-1.140729	-3.020843	-0.274603
F	-0.599957	-2.008679	1.545108
F	-2.623037	-2.663441	1.236135
O	2.275970	1.640728	0.719065
N	2.606474	-0.894354	-0.526648
N	0.374487	-0.663717	-0.876553
N	4.081463	-2.043229	-1.695013
C	1.376033	-0.331684	-0.185107
C	1.381281	0.604210	0.994919
C	2.423966	2.544021	1.797642
C	-0.884645	-0.106771	-0.689090
C	3.433901	3.605942	1.421685
C	-1.888734	-0.803966	-0.007604
C	-1.192158	1.125778	-1.259987
C	-3.163803	-0.267508	0.105269
C	3.794470	-0.840783	0.176862
C	3.023017	4.447923	0.223116
C	2.852065	-1.639426	-1.649312
C	-1.567890	-2.125136	0.620584
C	-2.462342	1.661996	-1.152018
C	-3.441352	0.960669	-0.468255
C	4.679635	-1.556344	-0.557199
H	1.664966	0.039880	1.895764
H	0.366256	0.977595	1.169974
H	2.757514	2.008684	2.697041
H	1.457185	3.007161	2.040393
H	3.566354	4.247461	2.296593
H	4.403786	3.134703	1.238919
H	-0.427945	1.664898	-1.804047
H	-3.942272	-0.796109	0.637266
H	3.910496	-0.324186	1.112450
H	2.923699	3.848511	-0.682092
H	2.067738	4.947641	0.397347
H	3.763832	5.222362	0.020362
H	2.086786	-1.833797	-2.382810
H	-2.680272	2.622146	-1.599689
H	5.717040	-1.747314	-0.332358

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	1.729645
F2	C20	1.336457
F3	C20	1.343578
F4	C20	1.334920
O5	C11	1.414627
O5	C10	1.396758
N6	C9	1.395433
N6	C17	1.381713
N6	C19	1.369606
N7	C12	1.389512
N7	C9	1.261522
N8	C23	1.374586
N8	C19	1.294822
C9	C10	1.506116
C10	H24	1.100212
C10	H25	1.095599
C11	C13	1.512940
C11	H27	1.099132
C11	H26	1.098526
C12	C14	1.399535
C12	C15	1.392718
C13	C18	1.521291
C13	H29	1.093685
C13	H28	1.092957
C14	C20	1.497682
C14	C16	1.387922
C15	C21	1.382951
C15	H30	1.081977
C16	C22	1.383612
C16	H31	1.080950
C17	C23	1.354397
C17	H32	1.075016
C18	H34	1.092077
C18	H35	1.090721
C18	H33	1.090211
C19	H36	1.077707
C21	C22	1.384865
C21	H37	1.081569
C23	H38	1.078532

Solvation input


CPCM Dielectric	-0.02319366Eh
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	-1579.97905994	Eh
Nuclear Repulsion	2128.21269314	Eh
Electronic Energy	-3708.19175308	Eh
One Electron Energy	-6398.20351380	Eh
Two Electron Energy	2690.01176073	Eh
Potential Energy	-3154.90443450	Eh
Kinetic Energy	1574.92537456	Eh
Virial Ratio	2.00320884
Dispersion correction	-0.018045125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.72975	-36.85089	-0.12114
y	30.24738	-27.93098	2.31640
z	4.30166	-2.61591	1.68574
μ [Debye]			7.28841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97905994	Eh
Final Single Point Energy	-1579.99710507
CPCM Dielectric	-0.02319366	Eh
Nuclear Repulsion	2128.21269314	Eh
Dispersion correction	-0.018045125	Eh

Report data

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