triaziflam_CONF76_water

Title:	triaziflam_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293832
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF76_water
F	2.065943	-0.462170	1.956190
O	-2.361031	1.413365	-1.380790
N	-1.746631	-2.083860	-0.359632
N	0.416133	-1.670658	0.316202
N	2.040452	-3.340099	-0.019135
N	-0.201974	-3.724138	-0.689208
N	1.410887	-5.312015	-0.986055
C	-2.201850	-0.720419	-0.165505
C	-1.888496	0.080048	-1.432685
C	2.699408	-1.228089	0.966422
C	-3.687880	-0.725627	0.148770
C	1.642156	-2.155730	0.394769
C	-0.474571	-2.496835	-0.247826
C	-1.653441	2.371858	-0.731964
C	3.846292	-1.955962	1.632955
C	3.179217	-0.285008	-0.122153
C	-0.429247	2.164219	-0.104120
C	-2.229619	3.640862	-0.733658
C	0.224259	3.231511	0.511081
C	-1.590979	4.707520	-0.117150
C	-0.362175	4.491561	0.503490
C	1.065190	-4.098853	-0.554312
C	1.564156	3.018164	1.151497
C	-2.214119	6.071977	-0.139601
H	-1.661813	-0.301224	0.683570
H	-0.817898	0.046157	-1.656054
H	-2.411392	-0.377420	-2.275189
H	-2.361772	-2.694466	-0.877497
H	-3.890026	-1.306028	1.048515
H	-4.264927	-1.156162	-0.672478
H	-4.054300	0.284582	0.322598
H	4.419532	-2.528816	0.909246
H	3.495657	-2.638404	2.406429
H	4.520520	-1.232030	2.091568
H	2.351745	0.268731	-0.566726
H	3.674189	-0.845745	-0.914315
H	3.898174	0.428688	0.282478
H	-3.186559	3.787888	-1.221714
H	0.142590	5.318199	0.990202
H	1.790562	3.802262	1.872777
H	1.618997	2.059027	1.663340
H	2.358575	3.027097	0.402215
H	-3.269284	6.034253	0.132221
H	-2.157485	6.512974	-1.136519
H	2.348353	-5.647985	-0.852915
H	0.716310	-5.942088	-1.347391
H	0.029857	1.183941	-0.070498
H	-1.713476	6.751500	0.548640

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	1.402694
O2	C9	1.415527
O2	C14	1.356601
N3	C8	1.450476
N3	C13	1.342083
N3	H28	1.009664
N4	C13	1.339421
N4	C12	1.320833
N5	C22	1.346573
N5	C12	1.316315
N6	C13	1.332441
N6	C22	1.328274
N7	C22	1.333293
N7	H46	1.004984
N7	H45	1.004711
C8	C9	1.531236
C8	C11	1.518908
C8	H25	1.090088
C9	H26	1.094177
C9	H27	1.092021
C10	C12	1.518251
C10	C16	1.518096
C10	C15	1.513079
C11	H30	1.092150
C11	H29	1.089619
C11	H31	1.088578
C14	C18	1.393684
C14	C17	1.391385
C15	H34	1.090407
C15	H33	1.089465
C15	H32	1.086518
C16	H37	1.090865
C16	H35	1.090404
C16	H36	1.089470
C17	C19	1.394509
C17	H47	1.082983
C18	C20	1.387697
C18	H38	1.084228
C19	C23	1.500324
C19	C21	1.389852
C20	C24	1.500183
C20	C21	1.393482
C21	H39	1.083977
C23	H42	1.092064
C23	H40	1.089181
C23	H41	1.088547
C24	H44	1.091573
C24	H43	1.090268
C24	H48	1.089069

Solvation input


CPCM Dielectric	-0.03523818Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28399001	Eh
Nuclear Repulsion	2134.41493733	Eh
Electronic Energy	-3245.69892733	Eh
One Electron Energy	-5756.26644476	Eh
Two Electron Energy	2510.56751743	Eh
Potential Energy	-2217.72947728	Eh
Kinetic Energy	1106.44548727	Eh
Virial Ratio	2.00437302
Dispersion correction	-0.023713809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44510	0.76247	0.31737
y	14.51466	-16.05993	-1.54528
z	-0.45091	-0.59985	-1.05077
μ [Debye]			4.81784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28399001	Eh
CPCM Dielectric	-0.03523818	Eh
Nuclear Repulsion	2134.41493733	Eh
Dispersion correction	-0.023713809	Eh

Report data

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