triaziflam_CONF177_octanol

Title:	triaziflam_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371345
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_CONF177_octanol
F	2.357128	-1.811140	2.521592
O	-2.039774	1.144026	0.098165
N	-1.560714	-1.656517	-0.081732
N	0.580793	-2.032908	0.659446
N	2.140198	-2.967632	-0.834308
N	-0.076524	-2.557941	-1.557175
N	1.478810	-3.460743	-2.965627
C	-1.980110	-0.991894	1.137319
C	-1.481334	0.444242	1.192682
C	2.852940	-2.488822	1.406892
C	-3.492015	-1.092823	1.265977
C	1.774617	-2.486341	0.338583
C	-0.320840	-2.091704	-0.334211
C	-1.642848	2.408622	-0.150296
C	3.152095	-3.916098	1.830890
C	4.096094	-1.754655	0.939637
C	-2.223022	3.017902	-1.266608
C	-0.721358	3.104812	0.619621
C	-1.880153	4.311267	-1.619475
C	-0.366264	4.410840	0.269582
C	-0.944743	5.001284	-0.842614
C	1.167299	-2.980497	-1.759356
C	-2.495740	4.969606	-2.818144
C	0.623910	5.157798	1.113520
H	-1.523908	-1.504676	1.986168
H	-1.780634	0.900494	2.143773
H	-0.387733	0.455556	1.147182
H	-2.196510	-1.647445	-0.865478
H	-3.827973	-0.586915	2.171385
H	-3.804651	-2.135193	1.331500
H	-4.009147	-0.639585	0.418909
H	2.255137	-4.417621	2.197694
H	3.900606	-3.927241	2.624658
H	3.541657	-4.491598	0.992897
H	4.542019	-2.256184	0.083368
H	4.838306	-1.728976	1.738942
H	3.868955	-0.727692	0.649284
H	-0.263467	2.656814	1.492615
H	-0.668096	6.013911	-1.115457
H	-3.206177	4.313010	-3.319151
H	-3.025494	5.882638	-2.540698
H	-1.735342	5.253993	-3.547839
H	1.520365	4.564281	1.298833
H	0.201795	5.408410	2.088987
H	2.427663	-3.717304	-3.176208
H	0.808997	-3.424131	-3.714422
H	-2.942173	2.461489	-1.857060
H	0.932127	6.089393	0.640232

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	1.395578
O2	C14	1.348513
O2	C9	1.414044
N3	C13	1.338066
N3	C8	1.450414
N3	H28	1.009246
N4	C13	1.343039
N4	C12	1.316727
N5	C12	1.319456
N5	C22	1.342539
N6	C13	1.331431
N6	C22	1.329107
N7	C22	1.335202
N7	H45	1.005231
N7	H46	1.005328
C8	C9	1.521292
C8	C11	1.520722
C8	H25	1.091609
C9	H26	1.096504
C9	H27	1.094606
C10	C12	1.517917
C10	C15	1.518679
C10	C16	1.517485
C11	H29	1.090218
C11	H30	1.090215
C11	H31	1.091043
C14	C18	1.388019
C14	C17	1.397847
C15	H33	1.091082
C15	H34	1.088665
C15	H32	1.091148
C16	H37	1.091123
C16	H35	1.087923
C16	H36	1.091067
C17	C19	1.383787
C17	H47	1.084162
C18	C20	1.397973
C18	H38	1.082813
C19	C21	1.398080
C19	C23	1.499722
C20	C21	1.385728
C20	C24	1.500207
C21	H39	1.084615
C23	H42	1.091575
C23	H41	1.091441
C23	H40	1.089425
C24	H43	1.090979
C24	H44	1.092027
C24	H48	1.089435

Solvation input


CPCM Dielectric	-0.03104581Eh
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	-1111.29870991	Eh
Nuclear Repulsion	2075.37305691	Eh
Electronic Energy	-3186.67176682	Eh
One Electron Energy	-5638.32385107	Eh
Two Electron Energy	2451.65208425	Eh
Potential Energy	-2217.74137146	Eh
Kinetic Energy	1106.44266155	Eh
Virial Ratio	2.00438888
Dispersion correction	-0.020286068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75792	2.83092	0.07301
y	13.64958	-13.95418	-0.30460
z	0.24541	-1.15270	-0.90729
μ [Debye]			2.43970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29870991	Eh
Final Single Point Energy	-1111.31899598
CPCM Dielectric	-0.03104581	Eh
Nuclear Repulsion	2075.37305691	Eh
Dispersion correction	-0.020286068	Eh

Report data

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