triaziflam_CONF310_octanol

Title:	triaziflam_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371297
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_CONF310_octanol
F	3.829851	-2.357575	1.275295
O	-2.113574	1.356422	0.191029
N	-1.645860	-2.158074	-0.654416
N	0.420595	-1.983228	0.326742
N	2.110829	-3.498522	-0.290545
N	-0.047640	-3.668552	-1.265129
N	1.619760	-5.126185	-1.816191
C	-2.184418	-1.013027	0.051862
C	-1.662652	0.268365	-0.591335
C	2.579089	-1.740960	1.335859
C	-3.701427	-1.095845	0.049891
C	1.647606	-2.472868	0.386940
C	-0.392923	-2.614488	-0.527470
C	-1.588712	2.581889	-0.015977
C	2.754294	-0.297412	0.897860
C	2.076157	-1.848680	2.764368
C	-0.686020	2.885511	-1.025327
C	-2.009156	3.577996	0.869930
C	-0.187402	4.186381	-1.145828
C	-1.524961	4.869380	0.755959
C	-0.608482	5.163680	-0.258427
C	1.207663	-4.073376	-1.109251
C	0.802363	4.497588	-2.229616
C	-1.963398	5.941201	1.709112
H	-1.825434	-1.045419	1.083393
H	-0.569424	0.240256	-0.616009
H	-2.025272	0.350825	-1.623433
H	-2.230042	-2.621355	-1.334045
H	-4.138730	-0.261978	0.596621
H	-4.039218	-2.015634	0.528650
H	-4.099801	-1.074758	-0.967196
H	3.451900	0.216515	1.561058
H	1.804573	0.233574	0.934113
H	3.139075	-0.233363	-0.121359
H	2.761814	-1.342888	3.445756
H	1.985571	-2.889743	3.078289
H	1.098356	-1.380365	2.862766
H	-2.717367	3.324961	1.650849
H	-0.222495	6.173011	-0.352052
H	0.414754	4.229359	-3.213968
H	1.056549	5.556839	-2.249878
H	1.729717	3.938259	-2.090088
H	-1.123502	6.312608	2.299470
H	-2.720817	5.579508	2.403799
H	2.559231	-5.469285	-1.715140
H	0.989554	-5.608184	-2.433642
H	-0.354873	2.132965	-1.730213
H	-2.380453	6.798611	1.178148

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	1.395811
O2	C14	1.349111
O2	C9	1.413963
N3	C13	1.339507
N3	H28	1.008858
N3	C8	1.449140
N4	C12	1.322470
N4	C13	1.337901
N5	C12	1.313593
N5	C22	1.347756
N6	C22	1.328144
N6	C13	1.332071
N7	C22	1.333415
N7	H45	1.005254
N7	H46	1.005350
C8	C11	1.519269
C8	H25	1.092692
C8	C9	1.525748
C9	H26	1.093868
C9	H27	1.097050
C10	C15	1.518674
C10	C16	1.518283
C10	C12	1.517826
C11	H29	1.088798
C11	H30	1.090562
C11	H31	1.092526
C14	C18	1.397796
C14	C17	1.387742
C15	H34	1.091314
C15	H32	1.091149
C15	H33	1.088683
C16	H36	1.091130
C16	H37	1.088621
C16	H35	1.090982
C17	H47	1.082981
C17	C19	1.398357
C18	H38	1.084170
C18	C20	1.383874
C19	C23	1.500360
C19	C21	1.385605
C20	C21	1.398401
C20	C24	1.499843
C21	H39	1.084666
C23	H41	1.089511
C23	H42	1.091926
C23	H40	1.091392
C24	H48	1.091334
C24	H43	1.091738
C24	H44	1.089539

Solvation input


CPCM Dielectric	-0.03217397Eh
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	-1111.29781228	Eh
Nuclear Repulsion	2072.30327863	Eh
Electronic Energy	-3183.60109090	Eh
One Electron Energy	-5631.51566288	Eh
Two Electron Energy	2447.91457198	Eh
Potential Energy	-2217.73279319	Eh
Kinetic Energy	1106.43498091	Eh
Virial Ratio	2.00439504
Dispersion correction	-0.020827421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.59302	9.46144	-1.13158
y	22.33917	-22.51995	-0.18078
z	1.66945	-2.63301	-0.96356
μ [Debye]			3.80558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29781228	Eh
Final Single Point Energy	-1111.3186397
CPCM Dielectric	-0.03217397	Eh
Nuclear Repulsion	2072.30327863	Eh
Dispersion correction	-0.020827421	Eh

Report data

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