triaziflam_CONF294_water

Title:	triaziflam_CONF294_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371218
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_CONF294_water
F	3.897342	-2.368850	1.227093
O	-2.016473	1.365489	0.333940
N	-1.608297	-2.135146	-0.608739
N	0.453079	-2.032080	0.403569
N	2.169547	-3.447337	-0.365147
N	0.017020	-3.542341	-1.365848
N	1.703675	-4.919001	-2.047955
C	-2.141658	-1.001857	0.120708
C	-1.599429	0.289105	-0.485656
C	2.608236	-1.875583	1.442288
C	-3.658938	-1.063509	0.089091
C	1.689058	-2.503325	0.412875
C	-0.345656	-2.576966	-0.521620
C	-1.580424	2.613039	0.040411
C	2.662677	-0.368628	1.273648
C	2.185778	-2.288777	2.840113
C	-0.765464	2.917695	-1.041033
C	-2.000919	3.623956	0.908656
C	-0.361359	4.238538	-1.257389
C	-1.606701	4.935001	0.701434
C	-0.782894	5.232268	-0.388178
C	1.276236	-3.947164	-1.242017
C	0.513949	4.558737	-2.432834
C	-2.037818	6.023965	1.638083
H	-1.801554	-1.068375	1.155762
H	-0.506901	0.246261	-0.530414
H	-1.977233	0.409262	-1.508062
H	-2.165806	-2.513696	-1.359494
H	-4.094735	-0.232321	0.640593
H	-4.020809	-1.985380	0.544014
H	-4.032455	-1.018363	-0.936263
H	3.377251	0.060430	1.977586
H	1.689522	0.076297	1.469383
H	2.963636	-0.092431	0.261796
H	1.186183	-1.920771	3.063092
H	2.870607	-1.872680	3.580154
H	2.179296	-3.374576	2.945330
H	-2.638920	3.370986	1.747572
H	-0.470262	6.256888	-0.556056
H	1.408954	3.935105	-2.443333
H	-0.007953	4.380158	-3.374659
H	0.831911	5.600348	-2.423468
H	-1.196451	6.385078	2.232507
H	-2.806269	5.680977	2.329531
H	2.644485	-5.264152	-1.972162
H	1.079360	-5.346073	-2.709879
H	-0.430994	2.151662	-1.729021
H	-2.432686	6.882498	1.093758

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	1.396931
O2	C9	1.415721
O2	C14	1.353765
N3	H28	1.008836
N3	C8	1.449452
N3	C13	1.340544
N4	C13	1.338228
N4	C12	1.322801
N5	C12	1.314286
N5	C22	1.347862
N6	C13	1.332743
N6	C22	1.328473
N7	C22	1.332932
N7	H45	1.004986
N7	H46	1.005138
C8	C11	1.518861
C8	H25	1.091527
C8	C9	1.525868
C9	H26	1.094283
C9	H27	1.096580
C10	C15	1.517339
C10	C16	1.517602
C10	C12	1.516126
C11	H29	1.088553
C11	H30	1.089840
C11	H31	1.092201
C14	C18	1.397361
C14	C17	1.387983
C15	H32	1.090979
C15	H33	1.087796
C15	H34	1.091195
C16	H37	1.090904
C16	H35	1.088273
C16	H36	1.090774
C17	C19	1.398119
C17	H47	1.082591
C18	H38	1.083891
C18	C20	1.384626
C19	C23	1.500121
C19	C21	1.385900
C20	C21	1.397956
C20	C24	1.499672
C21	H39	1.084328
C23	H42	1.089101
C23	H41	1.091470
C23	H40	1.090899
C24	H48	1.090545
C24	H43	1.091623
C24	H44	1.089155

Solvation input


CPCM Dielectric	-0.03721705Eh
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	-1111.28608336	Eh
Nuclear Repulsion	2065.99850457	Eh
Electronic Energy	-3177.28458792	Eh
One Electron Energy	-5619.02674808	Eh
Two Electron Energy	2441.74216016	Eh
Potential Energy	-2217.72724470	Eh
Kinetic Energy	1106.44116135	Eh
Virial Ratio	2.00437883
Dispersion correction	-0.020657167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.47824	10.27724	-1.20100
y	21.69050	-21.83016	-0.13966
z	2.02542	-3.08471	-1.05929
μ [Debye]			4.08589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28608336	Eh
Final Single Point Energy	-1111.30674053
CPCM Dielectric	-0.03721705	Eh
Nuclear Repulsion	2065.99850457	Eh
Dispersion correction	-0.020657167	Eh

Report data

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