triaziflam_CONF49_octanol

Title:	triaziflam_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371283
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_CONF49_octanol
F	3.284117	-1.577378	1.454935
O	-2.133838	0.919852	-1.196462
N	-2.033787	-1.877406	-0.466265
N	0.081585	-1.281196	0.231849
N	1.926874	-2.408754	-0.694397
N	-0.266906	-2.972191	-1.386962
N	1.557257	-4.027889	-2.263589
C	-2.740819	-0.897952	0.330983
C	-3.202344	0.268748	-0.538771
C	2.329053	-0.683568	0.940787
C	-3.940781	-1.542360	1.008583
C	1.371410	-1.522371	0.107881
C	-0.708131	-2.040683	-0.543828
C	-1.353869	1.797998	-0.527179
C	3.057176	0.301290	0.045737
C	1.664556	0.003134	2.113302
C	-0.245009	2.269717	-1.233478
C	-1.595169	2.249970	0.763274
C	0.612690	3.195764	-0.663542
C	-0.737189	3.185574	1.346967
C	0.357077	3.649160	0.633019
C	1.053435	-3.117078	-1.428193
C	1.798945	3.711484	-1.422756
C	-0.998870	3.650038	2.749336
H	-2.053555	-0.538443	1.096979
H	-3.846159	-0.108073	-1.336860
H	-3.803167	0.970053	0.048594
H	-2.584005	-2.455205	-1.084981
H	-3.625887	-2.358630	1.658282
H	-4.645925	-1.943360	0.277373
H	-4.475044	-0.815826	1.621253
H	2.348550	0.988345	-0.417276
H	3.599676	-0.210026	-0.749675
H	3.766150	0.895276	0.624932
H	1.149231	-0.704341	2.763188
H	0.936184	0.736925	1.772212
H	2.414607	0.530721	2.704004
H	-2.440193	1.894211	1.339363
H	1.025793	4.371868	1.087698
H	1.641827	4.743987	-1.742855
H	2.699858	3.704017	-0.807691
H	1.996914	3.119613	-2.315825
H	-0.350252	4.480658	3.025656
H	-0.827447	2.845332	3.467753
H	2.548689	-4.189710	-2.298886
H	0.949914	-4.611126	-2.812706
H	-0.062716	1.901272	-2.236853
H	-2.032214	3.976153	2.877732

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	1.405486
O2	C14	1.351825
O2	C9	1.413577
N3	C13	1.337923
N3	H28	1.009654
N3	C8	1.447352
N4	C12	1.318022
N4	C13	1.342441
N5	C12	1.318281
N5	C22	1.342786
N6	C13	1.331639
N6	C22	1.328907
N7	H45	1.005171
N7	C22	1.334653
N7	H46	1.005266
C8	H25	1.090105
C8	C11	1.521286
C8	C9	1.526652
C9	H26	1.092446
C9	H27	1.094447
C10	C15	1.516978
C10	C16	1.512583
C10	C12	1.521316
C11	H30	1.092107
C11	H29	1.089754
C11	H31	1.090254
C14	C17	1.396763
C14	C18	1.388443
C15	H32	1.090219
C15	H34	1.091298
C15	H33	1.090152
C16	H35	1.090153
C16	H37	1.090804
C16	H36	1.088723
C17	H47	1.084317
C17	C19	1.384932
C18	H38	1.082824
C18	C20	1.397205
C19	C23	1.499858
C19	C21	1.397131
C20	C24	1.500281
C20	C21	1.386381
C21	H39	1.084537
C23	H41	1.090873
C23	H42	1.089530
C23	H40	1.092342
C24	H44	1.092273
C24	H48	1.091163
C24	H43	1.089490

Solvation input


CPCM Dielectric	-0.03540874Eh
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	-1111.29581216	Eh
Nuclear Repulsion	2213.70484595	Eh
Electronic Energy	-3325.00065811	Eh
One Electron Energy	-5915.14141796	Eh
Two Electron Energy	2590.14075985	Eh
Potential Energy	-2217.73366521	Eh
Kinetic Energy	1106.43785305	Eh
Virial Ratio	2.00439063
Dispersion correction	-0.026265190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44366	6.63510	-1.80856
y	17.56574	-17.51484	0.05090
z	6.82208	-7.08347	-0.26138
μ [Debye]			4.64656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29581216	Eh
Final Single Point Energy	-1111.32207735
CPCM Dielectric	-0.03540874	Eh
Nuclear Repulsion	2213.70484595	Eh
Dispersion correction	-0.026265190	Eh

Report data

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