triaziflam_CONF204_octanol

Title:	triaziflam_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371330
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_CONF204_octanol
F	3.802043	-3.400869	1.859266
O	-1.940813	1.261073	-0.369088
N	-1.179393	-1.465478	-0.430893
N	0.647376	-2.147757	0.791522
N	2.478691	-3.094507	-0.343393
N	0.579015	-2.365764	-1.562700
N	2.391052	-3.265936	-2.618775
C	-1.862620	-0.857816	0.692820
C	-1.511018	0.618993	0.815172
C	2.508043	-2.930876	2.086208
C	-3.360690	-1.095175	0.572802
C	1.845366	-2.706647	0.739991
C	0.047065	-2.001925	-0.395673
C	-1.717017	2.580977	-0.535157
C	2.617000	-1.635225	2.869279
C	1.754501	-4.003836	2.854292
C	-1.067034	3.386745	0.388190
C	-2.189178	3.126214	-1.732500
C	-0.883132	4.746259	0.116244
C	-2.014230	4.470594	-2.009117
C	-1.356559	5.275363	-1.073822
C	1.793515	-2.895578	-1.485290
C	-0.174758	5.609748	1.118162
C	-2.518325	5.063776	-3.291371
H	-1.501601	-1.335634	1.604072
H	-2.005585	1.045215	1.695653
H	-0.429678	0.732591	0.951363
H	-1.571850	-1.322533	-1.349142
H	-3.771058	-0.684811	-0.350973
H	-3.887918	-0.630607	1.406092
H	-3.583146	-2.161953	0.591906
H	3.175964	-0.879399	2.315722
H	3.124880	-1.811012	3.818370
H	1.629723	-1.232479	3.085289
H	1.710317	-4.938124	2.292408
H	0.733695	-3.684818	3.057139
H	2.242384	-4.200922	3.809935
H	-2.694956	2.481276	-2.442468
H	-1.215429	6.330153	-1.283837
H	-0.692297	5.611770	2.079267
H	0.839559	5.251999	1.304467
H	-0.103733	6.642487	0.778509
H	-3.226485	5.872536	-3.102175
H	-3.020665	4.321149	-3.910289
H	3.316264	-3.658495	-2.598637
H	1.936004	-3.128294	-3.504651
H	-0.694703	2.985165	1.322647
H	-1.702742	5.488175	-3.879751

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	1.395289
O2	C14	1.349003
O2	C9	1.414023
N3	H28	1.008780
N3	C8	1.448718
N3	C13	1.339110
N4	C12	1.322949
N4	C13	1.338309
N5	C12	1.313490
N5	C22	1.346465
N6	C13	1.333155
N6	C22	1.327293
N7	H45	1.005249
N7	C22	1.333793
N7	H46	1.005381
C8	C9	1.523010
C8	H25	1.090424
C8	C11	1.521498
C9	H26	1.096133
C9	H27	1.095787
C10	C12	1.517142
C10	C16	1.519547
C10	C15	1.517822
C11	H31	1.089893
C11	H29	1.090945
C11	H30	1.090030
C14	C18	1.397802
C14	C17	1.387195
C15	H32	1.090935
C15	H33	1.090696
C15	H34	1.087925
C16	H37	1.090929
C16	H36	1.088561
C16	H35	1.091128
C17	C19	1.398590
C17	H47	1.083101
C18	C20	1.383648
C18	H38	1.084348
C19	C21	1.385764
C19	C23	1.500415
C20	C24	1.500051
C20	C21	1.398199
C21	H39	1.084715
C23	H40	1.091592
C23	H41	1.091574
C23	H42	1.089476
C24	H48	1.091550
C24	H43	1.091503
C24	H44	1.089449

Solvation input


CPCM Dielectric	-0.03203725Eh
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	-1111.29865403	Eh
Nuclear Repulsion	2050.29347883	Eh
Electronic Energy	-3161.59213286	Eh
One Electron Energy	-5587.56884947	Eh
Two Electron Energy	2425.97671661	Eh
Potential Energy	-2217.73994388	Eh
Kinetic Energy	1106.44128985	Eh
Virial Ratio	2.00439008
Dispersion correction	-0.020346513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30433	13.20411	-1.10022
y	19.06304	-18.43290	0.63014
z	5.48883	-5.52972	-0.04089
μ [Debye]			3.22442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29865403	Eh
Final Single Point Energy	-1111.31900054
CPCM Dielectric	-0.03203725	Eh
Nuclear Repulsion	2050.29347883	Eh
Dispersion correction	-0.020346513	Eh

Report data

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