triaziflam_CONF152_octanol

Title:	triaziflam_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371351
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_CONF152_octanol
F	1.899030	-2.484580	3.136681
O	-1.929385	1.305414	-0.388411
N	-1.047350	-1.391458	-0.400451
N	0.742442	-2.146005	0.840921
N	2.521595	-3.190113	-0.293909
N	0.668054	-2.375893	-1.517828
N	2.437594	-3.361760	-2.570801
C	-1.746694	-0.788456	0.714787
C	-1.454824	0.703975	0.800803
C	2.630977	-3.051461	2.093325
C	-3.235499	-1.089688	0.612560
C	1.905419	-2.762562	0.792222
C	0.152694	-1.981009	-0.354497
C	-1.769585	2.632050	-0.576803
C	2.688093	-4.551634	2.328445
C	4.010133	-2.417177	2.104325
C	-1.128844	3.477492	0.317229
C	-2.300461	3.141669	-1.765308
C	-1.014502	4.840329	0.025607
C	-2.195648	4.489515	-2.060615
C	-1.547228	5.333935	-1.154519
C	1.855211	-2.965645	-1.436857
C	-0.314363	5.745867	0.995805
C	-2.770392	5.046812	-3.329350
H	-1.356732	-1.230321	1.631958
H	-1.953807	1.127253	1.680092
H	-0.377197	0.863176	0.917350
H	-1.435907	-1.259401	-1.322218
H	-3.412191	-2.164433	0.657346
H	-3.667321	-0.718002	-0.318699
H	-3.777084	-0.627785	1.439030
H	1.690368	-4.993393	2.332501
H	3.162807	-4.768077	3.286465
H	3.268654	-5.037979	1.546708
H	3.953977	-1.337872	1.954410
H	4.633017	-2.836170	1.316950
H	4.501931	-2.605232	3.059769
H	-2.797677	2.466940	-2.453283
H	-1.460688	6.391477	-1.379708
H	-0.299970	6.776642	0.643453
H	-0.801349	5.736087	1.972640
H	0.720049	5.435118	1.153481
H	-3.217796	4.268903	-3.947047
H	-2.005058	5.545794	-3.926281
H	3.316883	-3.848140	-2.544847
H	1.964813	-3.255957	-3.451703
H	-0.709960	3.104489	1.243781
H	-3.542863	5.789197	-3.119990

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	1.394881
O2	C14	1.349441
O2	C9	1.414626
N3	H28	1.008995
N3	C8	1.447912
N3	C13	1.337829
N4	C12	1.317205
N4	C13	1.343149
N5	C12	1.319907
N5	C22	1.341933
N6	C13	1.332242
N6	C22	1.328046
N7	H45	1.005181
N7	C22	1.334881
N7	H46	1.005338
C8	C9	1.523134
C8	H25	1.090192
C8	C11	1.522410
C9	H26	1.096037
C9	H27	1.095540
C10	C12	1.517487
C10	C15	1.519560
C10	C16	1.518061
C11	H29	1.090093
C11	H30	1.091725
C11	H31	1.090743
C14	C18	1.397886
C14	C17	1.387305
C15	H33	1.090873
C15	H34	1.088437
C15	H32	1.091157
C16	H35	1.091113
C16	H37	1.090919
C16	H36	1.087887
C17	H47	1.083094
C17	C19	1.398371
C18	C20	1.383792
C18	H38	1.084340
C19	C21	1.385692
C19	C23	1.500493
C20	C24	1.500200
C20	C21	1.398036
C21	H39	1.084709
C23	H42	1.091529
C23	H40	1.089429
C23	H41	1.091539
C24	H44	1.091350
C24	H48	1.091640
C24	H43	1.089432

Solvation input


CPCM Dielectric	-0.03097945Eh
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	-1111.29882894	Eh
Nuclear Repulsion	2038.95156515	Eh
Electronic Energy	-3150.25039409	Eh
One Electron Energy	-5565.28728138	Eh
Two Electron Energy	2415.03688729	Eh
Potential Energy	-2217.73177814	Eh
Kinetic Energy	1106.43294920	Eh
Virial Ratio	2.00439781
Dispersion correction	-0.019888232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.21907	5.48508	0.26601
y	14.16359	-14.32359	-0.16000
z	-0.82745	-0.08879	-0.91625
μ [Debye]			2.45894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29882894	Eh
Final Single Point Energy	-1111.31871717
CPCM Dielectric	-0.03097945	Eh
Nuclear Repulsion	2038.95156515	Eh
Dispersion correction	-0.019888232	Eh

Report data

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