triaziflam_CONF287_gas

Title:	triaziflam_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371386
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_CONF287_gas
F	3.864429	-2.597372	1.338390
O	-1.982261	1.392057	0.331849
N	-1.566460	-2.088316	-0.655067
N	0.493937	-2.040090	0.353040
N	2.139710	-3.571855	-0.338614
N	-0.005254	-3.595289	-1.358521
N	1.629999	-5.057729	-1.991370
C	-2.070642	-0.971149	0.113573
C	-1.543649	0.332184	-0.481625
C	2.639603	-1.959989	1.421343
C	-3.589265	-1.025793	0.148387
C	1.703467	-2.579829	0.401522
C	-0.322205	-2.587748	-0.548672
C	-1.578524	2.647737	0.045845
C	2.851200	-0.487199	1.105884
C	2.090351	-2.171571	2.823845
C	-0.760170	2.980460	-1.023149
C	-2.037471	3.644995	0.908804
C	-0.396396	4.312121	-1.235895
C	-1.683934	4.965438	0.706729
C	-0.859810	5.289280	-0.373557
C	1.233363	-4.045067	-1.208872
C	0.490633	4.658990	-2.396592
C	-2.168047	6.043703	1.632110
H	-1.681780	-1.058927	1.130286
H	-0.449449	0.290785	-0.515809
H	-1.911978	0.444985	-1.510897
H	-2.146918	-2.499431	-1.366714
H	-3.991702	-0.201215	0.732248
H	-3.932253	-1.957298	0.598541
H	-4.014253	-0.955353	-0.856213
H	1.908723	0.054164	1.152771
H	3.271494	-0.358096	0.108074
H	3.540557	-0.044556	1.825353
H	2.765692	-1.738366	3.562177
H	1.981459	-3.234096	3.043181
H	1.115630	-1.699355	2.926730
H	-2.674668	3.365379	1.738944
H	-0.578952	6.323583	-0.538117
H	0.028175	4.384228	-3.346009
H	0.705543	5.725980	-2.432380
H	1.444410	4.132209	-2.338322
H	-2.712951	6.816472	1.088037
H	-1.333791	6.533478	2.136723
H	2.559381	-5.420487	-1.893981
H	0.997574	-5.459006	-2.657053
H	-0.392161	2.224725	-1.705336
H	-2.831953	5.649297	2.399951

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	1.383234
O2	C14	1.349642
O2	C9	1.406219
N3	C8	1.446744
N3	H28	1.006175
N3	C13	1.344962
N4	C13	1.333830
N4	C12	1.325380
N5	C12	1.312336
N5	C22	1.342663
N6	C13	1.330959
N6	C22	1.326223
N7	C22	1.339816
N7	H45	1.002412
N7	H46	1.002057
C8	C11	1.520005
C8	H25	1.092073
C8	C9	1.526650
C9	H26	1.095516
C9	H27	1.098996
C10	C15	1.520986
C10	C16	1.521005
C10	C12	1.516769
C11	H29	1.087556
C11	H30	1.089945
C11	H31	1.093068
C14	C18	1.396372
C14	C17	1.386779
C15	H34	1.090313
C15	H32	1.087904
C15	H33	1.090385
C16	H36	1.090378
C16	H37	1.087959
C16	H35	1.090361
C17	H47	1.082564
C17	C19	1.396751
C18	H38	1.083207
C18	C20	1.381808
C19	C21	1.383192
C19	C23	1.501451
C20	C21	1.396808
C20	C24	1.501117
C21	H39	1.084317
C23	H41	1.089006
C23	H40	1.091217
C23	H42	1.091139
C24	H44	1.091099
C24	H43	1.090921
C24	H48	1.088994

Total SCF energy

	Value	Units
Total Energy	-1111.26369861	Eh
Nuclear Repulsion	2062.42328542	Eh
Electronic Energy	-3173.68698403	Eh
One Electron Energy	-5610.87037763	Eh
Two Electron Energy	2437.18339360	Eh
Potential Energy	-2217.76324723	Eh
Kinetic Energy	1106.49954862	Eh
Virial Ratio	2.00430561
Dispersion correction	-0.020597737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34408	10.48388	-0.86020
y	22.71939	-22.82085	-0.10146
z	1.65035	-2.35066	-0.70030
μ [Debye]			2.83118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26369861	Eh
Final Single Point Energy	-1111.28429635
Nuclear Repulsion	2062.42328542	Eh
Dispersion correction	-0.020597737	Eh

Report data

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