triaziflam_CONF87_octanol

Title:	triaziflam_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371274
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF87_octanol
F	4.039942	-1.945139	-0.272252
O	-2.624249	1.548469	-0.599780
N	-1.766939	-2.018597	-0.174412
N	0.499959	-1.622902	-0.146350
N	1.952378	-3.339295	-0.841998
N	-0.391559	-3.693558	-0.867942
N	1.059548	-5.314687	-1.559484
C	-2.132301	-0.696800	0.291532
C	-2.160339	0.251076	-0.913692
C	2.866756	-1.210257	-0.105671
C	-3.475864	-0.769354	0.997716
C	1.697182	-2.135956	-0.381569
C	-0.520368	-2.451167	-0.402751
C	-1.809090	2.448735	-0.003571
C	2.885543	-0.079380	-1.119462
C	2.837828	-0.701807	1.323913
C	-2.393694	3.690227	0.258859
C	-0.481825	2.219522	0.333209
C	-1.662508	4.701199	0.858272
C	0.264519	3.234633	0.939791
C	-0.328300	4.461460	1.196170
C	0.858699	-4.087742	-1.076848
C	-2.284142	6.036989	1.140305
C	1.691427	2.976915	1.327247
H	-1.376551	-0.368562	1.007059
H	-1.178558	0.285969	-1.397052
H	-2.869435	-0.138122	-1.647674
H	-2.510172	-2.656379	-0.417054
H	-3.432217	-1.467969	1.833412
H	-4.267347	-1.098029	0.319936
H	-3.761915	0.201614	1.398685
H	2.934716	-0.462648	-2.139886
H	3.750891	0.563551	-0.953468
H	1.988942	0.531822	-1.032272
H	2.852845	-1.523958	2.040204
H	1.939934	-0.116246	1.504157
H	3.701714	-0.064818	1.515245
H	-0.006161	1.263960	0.144312
H	0.252184	5.247675	1.666809
H	-2.251963	6.271454	2.205853
H	-1.752841	6.838242	0.623637
H	-3.326176	6.072723	0.824436
H	2.250249	2.505782	0.517646
H	1.751717	2.308735	2.189032
H	1.994381	-5.652815	-1.708715
H	0.282538	-5.927424	-1.736796
H	-3.429855	3.852917	-0.015945
H	2.205771	3.899562	1.594856

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.394334
O2	C14	1.352933
O2	C9	1.413146
N3	C8	1.448358
N3	C13	1.339102
N3	H28	1.008978
N4	C12	1.323592
N4	C13	1.338967
N5	C12	1.313448
N5	C22	1.345905
N6	C13	1.332865
N6	C22	1.327467
N7	H45	1.005243
N7	C22	1.333669
N7	H46	1.005301
C8	C11	1.519579
C8	H25	1.091273
C8	C9	1.533564
C9	H26	1.094874
C9	H27	1.092255
C10	C12	1.516886
C10	C16	1.517586
C10	C15	1.518884
C11	H29	1.090117
C11	H31	1.088752
C11	H30	1.092638
C14	C17	1.397116
C14	C18	1.388377
C15	H32	1.091136
C15	H33	1.090753
C15	H34	1.088606
C16	H35	1.090518
C16	H36	1.087007
C16	H37	1.090258
C17	H47	1.084258
C17	C19	1.384194
C18	H38	1.083991
C18	C20	1.398364
C19	C21	1.397054
C19	C23	1.500102
C20	C24	1.500869
C20	C21	1.386459
C21	H39	1.084710
C23	H41	1.091436
C23	H40	1.091514
C23	H42	1.089443
C24	H44	1.092141
C24	H48	1.089698
C24	H43	1.090735

Solvation input


CPCM Dielectric	-0.03180298Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29587240	Eh
Nuclear Repulsion	2128.16036747	Eh
Electronic Energy	-3239.45623987	Eh
One Electron Energy	-5742.86281308	Eh
Two Electron Energy	2503.40657321	Eh
Potential Energy	-2217.73337080	Eh
Kinetic Energy	1106.43749840	Eh
Virial Ratio	2.00439101
Dispersion correction	-0.024311831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.74445	6.64192	-1.10253
y	20.89375	-21.35041	-0.45665
z	8.08617	-8.03881	0.04736
μ [Debye]			3.03565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2958724	Eh
Final Single Point Energy	-1111.32018423
CPCM Dielectric	-0.03180298	Eh
Nuclear Repulsion	2128.16036747	Eh
Dispersion correction	-0.024311831	Eh

Report data

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