triflumizole_E_CONF67_octanol

Title:	triflumizole_E_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211520
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_CONF67_octanol
Cl	-4.737680	1.677761	0.762030
F	0.096490	-0.712535	-1.994933
F	-0.837302	-2.488175	-1.223297
F	-1.939467	-1.164718	-2.504911
O	0.971911	1.601950	0.234365
N	2.691627	-1.545042	0.794466
N	0.482875	-1.059595	0.898661
N	4.723635	-2.401561	0.750463
C	1.638549	-0.635133	0.646117
C	2.055472	0.737618	0.170493
C	0.863926	2.529562	-0.827559
C	-0.706150	-0.353880	0.826261
C	1.877841	3.657592	-0.751151
C	-1.525036	-0.432559	-0.305741
C	-1.181700	0.325131	1.947306
C	-2.763553	0.198059	-0.325120
C	2.573726	-2.856855	1.205570
C	1.661435	4.670484	-1.865293
C	4.019352	-1.336215	0.533889
C	-1.056682	-1.197414	-1.502480
C	-2.411524	0.950262	1.931800
C	-3.195489	0.890011	0.789261
C	3.831802	-3.358008	1.172969
H	2.449654	0.632094	-0.849724
H	2.885967	1.090352	0.793623
H	-0.149856	2.931696	-0.762654
H	0.944817	2.014974	-1.794007
H	1.797054	4.150088	0.221755
H	2.893399	3.255124	-0.818443
H	-0.569954	0.367606	2.838441
H	-3.393711	0.151778	-1.202282
H	1.627866	-3.292050	1.475154
H	2.397371	5.473175	-1.814243
H	1.750030	4.208889	-2.850819
H	0.672442	5.128755	-1.803393
H	4.409529	-0.392229	0.188583
H	-2.754271	1.484447	2.807833
H	4.151799	-4.355606	1.429283

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	1.731948
F2	C20	1.344404
F3	C20	1.338706
F4	C20	1.336131
O5	C11	1.414145
O5	C10	1.387535
N6	C9	1.399612
N6	C17	1.379768
N6	C19	1.369074
N7	C12	1.384578
N7	C9	1.256793
N8	C23	1.374288
N8	C19	1.295330
C9	C10	1.511452
C10	H24	1.098798
C10	H25	1.096556
C11	C13	1.518655
C11	H27	1.097892
C11	H26	1.092556
C12	C14	1.399355
C12	C15	1.394255
C13	C18	1.521215
C13	H29	1.094471
C13	H28	1.093446
C14	C20	1.495508
C14	C16	1.389956
C15	C21	1.379673
C15	H30	1.081739
C16	C22	1.381018
C16	H31	1.081043
C17	C23	1.354612
C17	H32	1.075510
C18	H34	1.091870
C18	H35	1.091765
C18	H33	1.090193
C19	H36	1.078232
C21	C22	1.386949
C21	H37	1.081787
C23	H38	1.078562

Solvation input


CPCM Dielectric	-0.02431462Eh
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	-1579.97569269	Eh
Nuclear Repulsion	2172.54324784	Eh
Electronic Energy	-3752.51894053	Eh
One Electron Energy	-6487.16114831	Eh
Two Electron Energy	2734.64220779	Eh
Potential Energy	-3154.90152087	Eh
Kinetic Energy	1574.92582818	Eh
Virial Ratio	2.00320641
Dispersion correction	-0.019186042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.98072	-26.57825	0.40248
y	23.20831	-21.36268	1.84564
z	2.34881	-2.14180	0.20701
μ [Debye]			4.83023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97569269	Eh
Final Single Point Energy	-1579.99487873
CPCM Dielectric	-0.02431462	Eh
Nuclear Repulsion	2172.54324784	Eh
Dispersion correction	-0.019186042	Eh

Report data

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