triaziflam_CONF65_gas

Title:	triaziflam_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371375
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_CONF65_gas
F	2.515957	0.111222	-0.188502
O	-2.320236	1.418909	-1.359937
N	-1.702828	-2.107324	-0.454762
N	0.476326	-1.590148	0.041652
N	2.088248	-3.301038	-0.015414
N	-0.174073	-3.796582	-0.522091
N	1.426141	-5.424245	-0.536564
C	-2.178235	-0.754575	-0.242383
C	-1.817318	0.109493	-1.456458
C	2.763409	-1.038547	0.562138
C	-3.677266	-0.785830	0.008011
C	1.707366	-2.052663	0.156861
C	-0.430956	-2.506868	-0.308112
C	-1.686678	2.341405	-0.597154
C	2.580090	-0.690927	2.030288
C	4.174431	-1.494286	0.254954
C	-0.501025	2.124628	0.090721
C	-2.308423	3.589773	-0.545565
C	0.066540	3.164614	0.830823
C	-1.751471	4.624260	0.183038
C	-0.560065	4.398897	0.872242
C	1.094497	-4.137811	-0.355188
C	1.339638	2.927198	1.590214
C	-2.401139	5.977258	0.218681
H	-1.679662	-0.356199	0.644148
H	-0.734596	0.098940	-1.615715
H	-2.284752	-0.320880	-2.345747
H	-2.356469	-2.818918	-0.736384
H	-4.057231	0.214887	0.200086
H	-3.912526	-1.404610	0.874260
H	-4.218630	-1.182568	-0.854742
H	3.296196	0.073431	2.334126
H	2.741687	-1.571660	2.652277
H	1.573304	-0.319633	2.218091
H	4.879528	-0.704521	0.515785
H	4.295337	-1.731972	-0.800617
H	4.427340	-2.384183	0.826203
H	-3.230443	3.737178	-1.094974
H	-0.115424	5.203800	1.447052
H	2.068139	2.388393	0.986885
H	1.791934	3.863611	1.913671
H	1.156498	2.327076	2.483781
H	-3.400442	5.956422	-0.214129
H	-1.815976	6.708188	-0.342254
H	2.387171	-5.700939	-0.471609
H	0.733638	-6.080782	-0.842862
H	0.008095	1.168156	0.060733
H	-2.488660	6.350642	1.239629

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	1.395228
O2	C14	1.354338
O2	C9	1.405992
N3	C8	1.449499
N3	C13	1.341194
N3	H28	1.006441
N4	C12	1.320096
N4	C13	1.336365
N5	C12	1.316507
N5	C22	1.342824
N6	C13	1.332343
N6	C22	1.324222
N7	H45	1.002176
N7	C22	1.340820
N7	H46	1.002207
C8	H25	1.092344
C8	C11	1.520121
C8	C9	1.533249
C9	H26	1.094423
C9	H27	1.092955
C10	C15	1.519839
C10	C16	1.514280
C10	C12	1.519180
C11	H29	1.087520
C11	H30	1.090240
C11	H31	1.093078
C14	C18	1.395583
C14	C17	1.387781
C15	H32	1.090582
C15	H34	1.089379
C15	H33	1.090264
C16	H37	1.087293
C16	H36	1.088735
C16	H35	1.090378
C17	C19	1.396944
C17	H47	1.083947
C18	H38	1.083374
C18	C20	1.382469
C19	C23	1.501273
C19	C21	1.384848
C20	C21	1.394718
C20	C24	1.501314
C21	H39	1.084427
C23	H41	1.089066
C23	H42	1.091856
C23	H40	1.088591
C24	H43	1.089204
C24	H48	1.090601
C24	H44	1.091477

Total SCF energy

	Value	Units
Total Energy	-1111.26353205	Eh
Nuclear Repulsion	2144.93547211	Eh
Electronic Energy	-3256.19900416	Eh
One Electron Energy	-5776.30509105	Eh
Two Electron Energy	2520.10608689	Eh
Potential Energy	-2217.76416985	Eh
Kinetic Energy	1106.50063780	Eh
Virial Ratio	2.00430447
Dispersion correction	-0.023919553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98940	2.99735	0.00795
y	12.44356	-14.00404	-1.56048
z	8.49841	-8.18799	0.31041
μ [Debye]			4.04420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26353205	Eh
Final Single Point Energy	-1111.28745161
Nuclear Repulsion	2144.93547211	Eh
Dispersion correction	-0.023919553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License