triaziflam_CONF127_octanol

Title:	triaziflam_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371355
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_CONF127_octanol
F	4.068049	-2.001159	0.240257
O	-3.051965	1.542498	-0.029099
N	-1.694106	-1.837677	-0.526566
N	0.539066	-1.634728	-0.008785
N	2.051614	-3.227037	-0.852292
N	-0.257424	-3.387698	-1.379046
N	1.248244	-4.899494	-2.185934
C	-2.102502	-0.690400	0.254589
C	-2.785880	0.313981	-0.677430
C	2.844331	-1.439384	0.607388
C	-3.005533	-1.105781	1.407515
C	1.744863	-2.156784	-0.154220
C	-0.439496	-2.293647	-0.640417
C	-2.060775	2.455156	0.118446
C	2.890168	0.034802	0.250971
C	2.657495	-1.661023	2.099210
C	-2.391982	3.586230	0.863710
C	-0.787215	2.339013	-0.431171
C	-1.467091	4.602803	1.054874
C	0.146292	3.359653	-0.252988
C	-0.199178	4.481665	0.488903
C	0.998822	-3.811817	-1.455779
C	-1.823356	5.824135	1.850597
C	1.516388	3.242493	-0.855606
H	-1.193408	-0.243369	0.656289
H	-2.194820	0.459222	-1.586062
H	-3.760699	-0.069723	-0.988055
H	-2.413556	-2.386497	-0.974414
H	-3.900909	-1.615114	1.044530
H	-3.324690	-0.241297	1.989773
H	-2.480376	-1.782921	2.081525
H	3.052060	0.179656	-0.817997
H	3.700155	0.527130	0.790876
H	1.957060	0.522453	0.524027
H	2.654260	-2.723635	2.346454
H	1.713039	-1.233894	2.431533
H	3.461529	-1.180537	2.658171
H	-0.493873	1.469693	-1.005118
H	0.527209	5.275045	0.630038
H	-1.810233	6.719016	1.225709
H	-2.815613	5.743564	2.292654
H	-1.110366	5.991388	2.659386
H	2.283973	3.157360	-0.084155
H	1.762227	4.122987	-1.451003
H	2.181020	-5.267230	-2.255241
H	0.500662	-5.388076	-2.647925
H	-3.384956	3.666570	1.290997
H	1.599037	2.370738	-1.503201

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	1.395658
O2	C14	1.355423
O2	C9	1.414351
N3	C8	1.446802
N3	C13	1.339745
N3	H28	1.009643
N4	C12	1.321983
N4	C13	1.338177
N5	C12	1.314094
N5	C22	1.347047
N6	C13	1.332543
N6	C22	1.328126
N7	H45	1.005039
N7	C22	1.333559
N7	H46	1.005498
C8	C11	1.522250
C8	H25	1.089794
C8	C9	1.531158
C9	H26	1.093645
C9	H27	1.092698
C10	C12	1.517742
C10	C16	1.519725
C10	C15	1.517352
C11	H31	1.090228
C11	H30	1.090054
C11	H29	1.092189
C14	C18	1.391949
C14	C17	1.394434
C15	H33	1.090854
C15	H34	1.087683
C15	H32	1.090818
C16	H36	1.088520
C16	H35	1.091002
C16	H37	1.090768
C17	C19	1.387583
C17	H47	1.083986
C18	H38	1.082212
C18	C20	1.394593
C19	C21	1.393772
C19	C23	1.500584
C20	C21	1.388763
C20	C24	1.501345
C21	H39	1.084900
C23	H40	1.091544
C23	H42	1.091086
C23	H41	1.089257
C24	H43	1.091591
C24	H48	1.089113
C24	H44	1.090965

Solvation input


CPCM Dielectric	-0.03297761Eh
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	-1111.29553489	Eh
Nuclear Repulsion	2116.35461251	Eh
Electronic Energy	-3227.65014740	Eh
One Electron Energy	-5719.46248068	Eh
Two Electron Energy	2491.81233327	Eh
Potential Energy	-2217.73000593	Eh
Kinetic Energy	1106.43447104	Eh
Virial Ratio	2.00439345
Dispersion correction	-0.023149935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08916	5.97661	-1.11256
y	18.74181	-19.15531	-0.41350
z	8.58006	-8.89741	-0.31735
μ [Debye]			3.12288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29553489	Eh
Final Single Point Energy	-1111.31868483
CPCM Dielectric	-0.03297761	Eh
Nuclear Repulsion	2116.35461251	Eh
Dispersion correction	-0.023149935	Eh

Report data

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