triaziflam_CONF245_octanol

Title:	triaziflam_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371313
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_CONF245_octanol
F	2.967737	-4.627500	1.777371
O	-1.853167	1.556686	0.022647
N	-1.046943	-1.168807	0.035071
N	0.880813	-2.138074	0.843908
N	2.093006	-3.572308	-0.571219
N	0.115817	-2.536581	-1.360896
N	1.349249	-3.907793	-2.705831
C	-1.339750	-0.417520	1.237642
C	-1.017074	1.057500	1.048350
C	2.895507	-3.227370	1.672619
C	-2.781767	-0.653425	1.665822
C	1.877880	-2.956087	0.574024
C	0.010962	-1.962415	-0.164355
C	-1.731396	2.841768	-0.371293
C	4.265402	-2.727050	1.255503
C	2.485734	-2.689772	3.025588
C	-2.594028	3.243143	-1.395127
C	-0.827875	3.744161	0.171130
C	-2.555514	4.538956	-1.878748
C	-0.780845	5.055938	-0.311568
C	-1.641049	5.441582	-1.327257
C	1.174843	-3.324013	-1.518524
C	-3.477056	4.976863	-2.978637
C	0.200568	6.025794	0.278763
H	-0.674050	-0.777866	2.021591
H	-1.187145	1.594854	1.988403
H	0.039110	1.173538	0.781588
H	-1.673781	-1.064823	-0.748359
H	-3.492626	-0.372210	0.887979
H	-3.017576	-0.073021	2.558152
H	-2.942994	-1.705140	1.900465
H	5.005255	-2.952204	2.025153
H	4.251299	-1.646004	1.113656
H	4.586552	-3.185337	0.320252
H	3.218592	-2.988449	3.776214
H	1.507935	-3.059157	3.333835
H	2.445269	-1.602083	3.016942
H	-0.152058	3.455505	0.966706
H	-1.604852	6.459275	-1.700696
H	-4.108613	5.808173	-2.660078
H	-2.917528	5.320564	-3.850584
H	-4.131654	4.168685	-3.302895
H	0.040196	6.151936	1.351090
H	0.121526	7.008259	-0.185443
H	2.110669	-4.548491	-2.847631
H	0.666908	-3.790574	-3.434928
H	-3.294210	2.525172	-1.807507
H	1.228047	5.680282	0.150409

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	1.405900
O2	C14	1.349612
O2	C9	1.414321
N3	C13	1.337441
N3	C8	1.447876
N3	H28	1.008713
N4	C13	1.343165
N4	C12	1.317621
N5	C22	1.342408
N5	C12	1.318176
N6	C13	1.331304
N6	C22	1.329072
N7	H45	1.005167
N7	C22	1.334509
N7	H46	1.005441
C8	C11	1.522630
C8	H25	1.089762
C8	C9	1.521721
C9	H26	1.096072
C9	H27	1.095514
C10	C12	1.521864
C10	C16	1.512432
C10	C15	1.516878
C11	H30	1.090288
C11	H31	1.089567
C11	H29	1.090615
C14	C18	1.387403
C14	C17	1.397667
C15	H32	1.091072
C15	H33	1.090404
C15	H34	1.089889
C16	H37	1.088476
C16	H36	1.089749
C16	H35	1.090747
C17	C19	1.383656
C17	H47	1.084341
C18	C20	1.398559
C18	H38	1.083048
C19	C23	1.500253
C19	C21	1.398257
C20	C21	1.385748
C20	C24	1.500761
C21	H39	1.084650
C23	H41	1.091556
C23	H40	1.091522
C23	H42	1.089401
C24	H44	1.089483
C24	H48	1.091589
C24	H43	1.091566

Solvation input


CPCM Dielectric	-0.03136730Eh
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	-1111.29758264	Eh
Nuclear Repulsion	2029.03716228	Eh
Electronic Energy	-3140.33474491	Eh
One Electron Energy	-5545.00868061	Eh
Two Electron Energy	2404.67393569	Eh
Potential Energy	-2217.74328302	Eh
Kinetic Energy	1106.44570038	Eh
Virial Ratio	2.00438511
Dispersion correction	-0.019983629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49784	6.14196	-0.35588
y	24.48725	-23.18147	1.30578
z	3.70282	-3.99307	-0.29025
μ [Debye]			3.51831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29758264	Eh
Final Single Point Energy	-1111.31756626
CPCM Dielectric	-0.0313673	Eh
Nuclear Repulsion	2029.03716228	Eh
Dispersion correction	-0.019983629	Eh

Report data

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