triaziflam_CONF189_octanol

Title:	triaziflam_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371337
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_CONF189_octanol
F	2.203031	-1.426093	2.474812
O	-2.801963	1.160081	-0.699840
N	-1.524466	-1.337766	-0.383605
N	0.560529	-1.693395	0.505027
N	2.172208	-2.795350	-0.809244
N	0.009327	-2.404091	-1.689167
N	1.616303	-3.456194	-2.924443
C	-2.002450	-0.627450	0.785827
C	-3.138782	0.297551	0.368030
C	2.781905	-2.116617	1.409286
C	-2.486173	-1.565279	1.884008
C	1.757154	-2.199032	0.292839
C	-0.288047	-1.823957	-0.527900
C	-2.004671	2.233215	-0.492391
C	3.137290	-3.507192	1.904634
C	4.004431	-1.336342	0.960748
C	-1.609202	2.913104	-1.647547
C	-1.599199	2.689251	0.753454
C	-0.821144	4.047870	-1.561966
C	-0.802625	3.833655	0.850971
C	-0.421337	4.501699	-0.302150
C	1.250541	-2.869578	-1.782665
C	-0.393836	4.782153	-2.798368
C	-0.375008	4.319602	2.204367
H	-1.173596	-0.036323	1.179631
H	-3.978570	-0.296026	-0.001924
H	-3.502527	0.850867	1.238850
H	-2.152870	-1.476865	-1.160982
H	-1.682774	-2.226908	2.205742
H	-3.319812	-2.181833	1.542744
H	-2.816880	-1.000175	2.756973
H	2.253430	-4.042439	2.255187
H	3.849722	-3.444114	2.728435
H	3.593444	-4.094261	1.109584
H	4.494852	-1.838314	0.128853
H	4.723146	-1.256428	1.777590
H	3.738281	-0.328668	0.637541
H	-1.889261	2.181882	1.665059
H	0.197400	5.389314	-0.226121
H	-0.821844	4.341621	-3.698172
H	-0.699049	5.829403	-2.763222
H	0.692208	4.772272	-2.909072
H	-1.235832	4.562889	2.830207
H	0.244463	5.212919	2.131805
H	2.552632	-3.803319	-3.038424
H	0.972881	-3.523545	-3.693795
H	-1.931079	2.541980	-2.614080
H	0.200078	3.559200	2.736088

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	1.395444
O2	C9	1.413418
O2	C14	1.352895
N3	H28	1.009235
N3	C8	1.449341
N3	C13	1.336389
N4	C13	1.343155
N4	C12	1.316284
N5	C12	1.320020
N5	C22	1.342583
N6	C22	1.328921
N6	C13	1.331739
N7	C22	1.334750
N7	H45	1.005087
N7	H46	1.005202
C8	H25	1.091564
C8	C9	1.523624
C8	C11	1.522995
C9	H26	1.092906
C9	H27	1.093982
C10	C16	1.518086
C10	C15	1.518343
C10	C12	1.517683
C11	H31	1.091228
C11	H29	1.089365
C11	H30	1.091583
C14	C18	1.387266
C14	C17	1.397509
C15	H33	1.090957
C15	H34	1.088499
C15	H32	1.091139
C16	H37	1.091195
C16	H36	1.090948
C16	H35	1.088365
C17	C19	1.384216
C17	H47	1.084216
C18	H38	1.082859
C18	C20	1.397748
C19	C21	1.397477
C19	C23	1.500151
C20	C24	1.500227
C20	C21	1.386128
C21	H39	1.084655
C23	H40	1.089452
C23	H41	1.091386
C23	H42	1.091716
C24	H44	1.089507
C24	H48	1.091633
C24	H43	1.091734

Solvation input


CPCM Dielectric	-0.03384826Eh
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	-1111.29649077	Eh
Nuclear Repulsion	2106.11194709	Eh
Electronic Energy	-3217.40843786	Eh
One Electron Energy	-5699.94932390	Eh
Two Electron Energy	2482.54088604	Eh
Potential Energy	-2217.73377021	Eh
Kinetic Energy	1106.43727944	Eh
Virial Ratio	2.00439176
Dispersion correction	-0.021018893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08808	-0.09174	-0.17982
y	10.33152	-10.91788	-0.58636
z	4.31907	-5.00721	-0.68814
μ [Debye]			2.34299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29649077	Eh
Final Single Point Energy	-1111.31750967
CPCM Dielectric	-0.03384826	Eh
Nuclear Repulsion	2106.11194709	Eh
Dispersion correction	-0.021018893	Eh

Report data

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