triaziflam_CONF184_gas

Title:	triaziflam_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371405
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_CONF184_gas
F	2.714376	-2.822035	2.863024
O	-1.551266	1.764358	-0.115406
N	-0.106695	-0.663658	-0.209140
N	1.319980	-2.149783	0.800291
N	2.094068	-3.994884	-0.436980
N	0.602623	-2.449544	-1.439427
N	1.374157	-4.264309	-2.588169
C	-0.300093	0.089370	1.011314
C	-0.410163	1.567234	0.686924
C	2.841157	-3.740016	1.834324
C	-1.482346	-0.429876	1.824033
C	2.026570	-3.248058	0.651958
C	0.622622	-1.787951	-0.285306
C	-1.889967	3.017763	-0.485881
C	2.288666	-5.070449	2.321451
C	4.312283	-3.832285	1.462737
C	-3.057820	3.134492	-1.241802
C	-1.160253	4.149979	-0.159229
C	-3.497653	4.373631	-1.666523
C	-1.595865	5.407240	-0.583222
C	-2.755777	5.508287	-1.329850
C	1.354463	-3.542806	-1.456775
C	-4.756883	4.510880	-2.471927
C	-0.797847	6.625578	-0.219572
H	0.606106	-0.034515	1.606191
H	-0.488103	2.134110	1.622833
H	0.495147	1.900016	0.164717
H	-0.699347	-0.465085	-0.999086
H	-1.315122	-1.471851	2.094197
H	-2.416862	-0.362551	1.267906
H	-1.597521	0.138334	2.748331
H	1.245718	-4.970326	2.623837
H	2.860204	-5.425925	3.179495
H	2.344830	-5.817742	1.532538
H	4.452633	-4.523870	0.634379
H	4.895528	-4.184871	2.314110
H	4.700823	-2.858101	1.163120
H	-0.249909	4.083400	0.422723
H	-3.095664	6.483760	-1.659153
H	-5.199525	3.541858	-2.697840
H	-5.504362	5.098608	-1.936873
H	-4.566956	5.017356	-3.419191
H	-0.722958	6.741544	0.862783
H	-1.248365	7.533553	-0.617462
H	1.956388	-5.077545	-2.648231
H	0.864277	-3.948938	-3.391155
H	-3.615254	2.238313	-1.485971
H	0.219703	6.564342	-0.608600

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	1.384553
O2	C9	1.408796
O2	C14	1.350183
N3	C13	1.342289
N3	C8	1.447053
N3	H28	1.007314
N4	C12	1.314336
N4	C13	1.340056
N5	C22	1.338421
N5	C12	1.322154
N6	C13	1.330451
N6	C22	1.326946
N7	H45	1.001975
N7	H46	1.002109
N7	C22	1.342016
C8	C11	1.525730
C8	C9	1.517045
C8	H25	1.091065
C9	H26	1.096973
C9	H27	1.096827
C10	C12	1.517750
C10	C16	1.520132
C10	C15	1.520721
C11	H29	1.089341
C11	H31	1.091080
C11	H30	1.089555
C14	C17	1.396038
C14	C18	1.386036
C15	H34	1.088111
C15	H32	1.090506
C15	H33	1.090531
C16	H36	1.090563
C16	H35	1.088193
C16	H37	1.090765
C17	H47	1.083276
C17	C19	1.381777
C18	H38	1.082510
C18	C20	1.396507
C19	C21	1.396844
C19	C23	1.501057
C20	C21	1.383134
C20	C24	1.501140
C21	H39	1.084210
C23	H40	1.089024
C23	H42	1.090825
C23	H41	1.091069
C24	H43	1.091123
C24	H44	1.088899
C24	H48	1.091101

Total SCF energy

	Value	Units
Total Energy	-1111.26499598	Eh
Nuclear Repulsion	2011.81854000	Eh
Electronic Energy	-3123.08353598	Eh
One Electron Energy	-5509.86156040	Eh
Two Electron Energy	2386.77802442	Eh
Potential Energy	-2217.76672597	Eh
Kinetic Energy	1106.50173000	Eh
Virial Ratio	2.00430480
Dispersion correction	-0.019862935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.91567	7.81369	-0.10198
y	14.22707	-14.24063	-0.01357
z	-0.06041	-0.74132	-0.80173
μ [Debye]			2.05454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26499598	Eh
Final Single Point Energy	-1111.28485891
Nuclear Repulsion	2011.81854	Eh
Dispersion correction	-0.019862935	Eh

Report data

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