triaziflam_CONF157_gas

Title:	triaziflam_CONF157_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371416
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_CONF157_gas
F	2.689272	-2.191770	2.630288
O	-1.833135	1.422295	-0.092647
N	-1.042221	-1.320145	-0.112681
N	0.937239	-2.128700	0.729876
N	2.257613	-3.515712	-0.637449
N	0.229319	-2.625632	-1.477087
N	1.546820	-3.976847	-2.759611
C	-1.372503	-0.582877	1.085412
C	-1.032549	0.892824	0.937504
C	3.008201	-3.059731	1.599293
C	-2.832563	-0.810393	1.457302
C	1.992796	-2.874386	0.487312
C	0.074467	-2.041796	-0.291248
C	-1.772195	2.741038	-0.369744
C	2.912556	-4.481714	2.132640
C	4.409232	-2.721849	1.118202
C	-2.648597	3.194570	-1.357312
C	-0.916102	3.632965	0.257818
C	-2.673572	4.528446	-1.716345
C	-0.935383	4.984170	-0.095112
C	-1.810400	5.419188	-1.074536
C	1.334143	-3.349600	-1.592177
C	-3.609562	5.020931	-2.781667
C	-0.013225	5.943221	0.600840
H	-0.733284	-0.969626	1.879616
H	-1.223005	1.408942	1.887357
H	0.033508	1.000091	0.705011
H	-1.630148	-1.213863	-0.923126
H	-3.015910	-1.867450	1.644992
H	-3.510351	-0.481461	0.669052
H	-3.090340	-0.258477	2.361810
H	1.910437	-4.688382	2.509714
H	3.621479	-4.630305	2.947921
H	3.135840	-5.198685	1.344624
H	5.125629	-2.852636	1.929893
H	4.466386	-1.688430	0.774578
H	4.695943	-3.369412	0.292762
H	-0.224070	3.303781	1.022637
H	-1.826394	6.468102	-1.348744
H	-4.254460	4.224967	-3.151003
H	-4.250822	5.820421	-2.408125
H	-3.059449	5.421978	-3.634465
H	-0.250410	6.019355	1.663398
H	-0.081296	6.943931	0.176786
H	2.401927	-4.479261	-2.903021
H	0.916273	-3.831606	-3.524921
H	-3.310349	2.483345	-1.836678
H	1.026644	5.622148	0.525492

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	1.384927
O2	C14	1.348918
O2	C9	1.408009
N3	C8	1.445018
N3	H28	1.006864
N3	C13	1.341513
N4	C12	1.314947
N4	C13	1.339635
N5	C12	1.321558
N5	C22	1.338617
N6	C13	1.330811
N6	C22	1.325900
N7	H45	1.002095
N7	C22	1.342227
N7	H46	1.002190
C8	C11	1.523759
C8	H25	1.090383
C8	C9	1.521558
C9	H26	1.097667
C9	H27	1.096374
C10	C12	1.517202
C10	C15	1.521724
C10	C16	1.519375
C11	H31	1.090502
C11	H29	1.089134
C11	H30	1.090381
C14	C17	1.396088
C14	C18	1.386457
C15	H32	1.090476
C15	H33	1.090566
C15	H34	1.088518
C16	H36	1.090550
C16	H35	1.090492
C16	H37	1.087608
C17	C19	1.381577
C17	H47	1.083304
C18	H38	1.082690
C18	C20	1.396670
C19	C23	1.501176
C19	C21	1.396569
C20	C21	1.383534
C20	C24	1.501500
C21	H39	1.084282
C23	H42	1.091205
C23	H41	1.090840
C23	H40	1.088973
C24	H44	1.088979
C24	H48	1.090914
C24	H43	1.091367

Total SCF energy

	Value	Units
Total Energy	-1111.26464774	Eh
Nuclear Repulsion	2033.95002006	Eh
Electronic Energy	-3145.21466780	Eh
One Electron Energy	-5554.21044711	Eh
Two Electron Energy	2408.99577931	Eh
Potential Energy	-2217.77111785	Eh
Kinetic Energy	1106.50647011	Eh
Virial Ratio	2.00430018
Dispersion correction	-0.019874053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62176	5.56492	-0.05684
y	14.23399	-14.43073	-0.19674
z	0.22463	-0.94533	-0.72070
μ [Debye]			1.90438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26464774	Eh
Final Single Point Energy	-1111.28452179
Nuclear Repulsion	2033.95002006	Eh
Dispersion correction	-0.019874053	Eh

Report data

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