triaziflam_CONF193_gas

Title:	triaziflam_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371403
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_CONF193_gas
F	1.990800	-1.710828	2.877209
O	-2.785656	1.146140	-0.883752
N	-1.367246	-1.235286	-0.396703
N	0.569430	-1.769074	0.713765
N	2.268237	-2.892203	-0.465843
N	0.257410	-2.312995	-1.573898
N	1.931181	-3.416215	-2.664831
C	-1.898747	-0.493371	0.727924
C	-3.071242	0.355095	0.243228
C	2.647479	-2.355602	1.842150
C	-2.371249	-1.406361	1.853120
C	1.755028	-2.330609	0.615014
C	-0.145302	-1.787572	-0.419321
C	-2.046757	2.273579	-0.757802
C	2.903717	-3.792737	2.269160
C	3.939556	-1.604305	1.561487
C	-1.612215	2.803624	0.446583
C	-1.746332	2.926039	-1.954024
C	-0.873892	3.988475	0.461860
C	-1.016640	4.099936	-1.950902
C	-0.581520	4.623486	-0.731910
C	1.467239	-2.852920	-1.537311
C	-0.408859	4.548254	1.774748
C	-0.700244	4.813066	-3.233139
H	-1.106553	0.150250	1.120141
H	-3.886726	-0.302395	-0.070678
H	-3.454586	0.954173	1.076391
H	-1.823258	-1.167843	-1.291644
H	-2.781557	-0.824073	2.680306
H	-1.536225	-1.986854	2.238428
H	-3.142951	-2.094511	1.503866
H	3.528474	-3.815884	3.162517
H	3.409999	-4.339825	1.476643
H	1.968578	-4.306480	2.493899
H	3.737432	-0.569316	1.284928
H	4.481192	-2.074577	0.743842
H	4.576222	-1.604192	2.446709
H	-2.096438	2.497264	-2.885205
H	-0.003248	5.540690	-0.721254
H	-1.251851	4.795897	2.421931
H	0.212234	3.831077	2.313574
H	0.178272	5.455248	1.638573
H	-1.203711	5.780191	-3.279724
H	-1.013274	4.237674	-4.103163
H	2.874752	-3.752169	-2.694129
H	1.402525	-3.333750	-3.512333
H	-1.828878	2.319867	1.390343
H	0.369692	5.002284	-3.328165

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	1.385030
O2	C14	1.353866
O2	C9	1.406199
N3	C8	1.448350
N3	H28	1.006685
N3	C13	1.341148
N4	C13	1.339801
N4	C12	1.315567
N5	C12	1.321750
N5	C22	1.338351
N6	C13	1.330900
N6	C22	1.325347
N7	H45	1.002023
N7	C22	1.343073
N7	H46	1.002266
C8	C9	1.526293
C8	C11	1.524098
C8	H25	1.093459
C9	H27	1.095449
C9	H26	1.093547
C10	C12	1.517549
C10	C15	1.520971
C10	C16	1.520750
C11	H30	1.087520
C11	H29	1.091627
C11	H31	1.091354
C14	C17	1.385755
C14	C18	1.395316
C15	H32	1.090387
C15	H33	1.087984
C15	H34	1.090378
C16	H35	1.090202
C16	H37	1.090395
C16	H36	1.087690
C17	H47	1.082426
C17	C19	1.396147
C18	C20	1.382206
C18	H38	1.083291
C19	C23	1.501094
C19	C21	1.383404
C20	C21	1.396200
C20	C24	1.500931
C21	H39	1.084332
C23	H42	1.088992
C23	H41	1.091070
C23	H40	1.091242
C24	H43	1.091320
C24	H44	1.089039
C24	H48	1.090686

Total SCF energy

	Value	Units
Total Energy	-1111.26142714	Eh
Nuclear Repulsion	2096.14088460	Eh
Electronic Energy	-3207.40231174	Eh
One Electron Energy	-5678.60729499	Eh
Two Electron Energy	2471.20498325	Eh
Potential Energy	-2217.76278178	Eh
Kinetic Energy	1106.50135464	Eh
Virial Ratio	2.00430191
Dispersion correction	-0.020954890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41777	0.52102	0.10325
y	11.33259	-11.44418	-0.11159
z	3.04053	-3.70979	-0.66926
μ [Debye]			1.74447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26142714	Eh
Final Single Point Energy	-1111.28238203
Nuclear Repulsion	2096.1408846	Eh
Dispersion correction	-0.020954890	Eh

Report data

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