triaziflam_CONF162_water

Title:	triaziflam_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371258
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_CONF162_water
F	2.702246	-2.673644	2.781332
O	-1.795357	1.596983	-0.035237
N	-0.683753	-1.028101	-0.050071
N	1.104537	-2.196664	0.815580
N	2.231982	-3.713272	-0.588688
N	0.386462	-2.485429	-1.426010
N	1.515101	-3.968959	-2.742673
C	-0.965517	-0.286948	1.162287
C	-0.826921	1.206775	0.922722
C	2.982981	-3.480676	1.676890
C	-2.326408	-0.663957	1.733734
C	2.036399	-3.091065	0.558926
C	0.294712	-1.924405	-0.220412
C	-1.875665	2.898512	-0.396509
C	2.738915	-4.921786	2.089010
C	4.426788	-3.231413	1.281120
C	-2.887222	3.214170	-1.307666
C	-1.030800	3.890262	0.079896
C	-3.059665	4.518319	-1.738929
C	-1.196616	5.210048	-0.351234
C	-2.204841	5.512399	-1.252828
C	1.370721	-3.368433	-1.559469
C	-4.146225	4.870598	-2.711482
C	-0.281896	6.276805	0.174542
H	-0.196490	-0.544688	1.888194
H	-0.979480	1.739522	1.867432
H	0.183183	1.434048	0.566616
H	-1.292477	-0.879207	-0.840574
H	-2.345581	-1.717763	2.009258
H	-3.132345	-0.491487	1.019906
H	-2.540240	-0.081152	2.629804
H	1.701542	-5.078049	2.387657
H	3.384131	-5.189493	2.926431
H	2.959366	-5.597978	1.265859
H	4.713127	-3.871311	0.449860
H	5.088536	-3.453405	2.118610
H	4.584726	-2.195049	0.980474
H	-0.240064	3.667626	0.785201
H	-2.334476	6.536019	-1.586705
H	-4.716186	3.993737	-3.015652
H	-4.845220	5.588245	-2.279010
H	-3.736647	5.331519	-3.611542
H	-0.488209	7.242562	-0.284743
H	0.764224	6.032628	-0.015311
H	2.285695	-4.594601	-2.900869
H	0.937248	-3.701328	-3.520403
H	-3.537517	2.426651	-1.671443
H	-0.389378	6.392581	1.254379

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	1.396390
O2	C14	1.353124
O2	C9	1.416974
N3	H28	1.008766
N3	C8	1.448624
N3	C13	1.337823
N4	C12	1.316887
N4	C13	1.342841
N5	C22	1.342796
N5	C12	1.320005
N6	C22	1.329012
N6	C13	1.332904
N7	C22	1.334709
N7	H46	1.005189
N7	H45	1.005121
C8	C11	1.523388
C8	C9	1.519147
C8	H25	1.088473
C9	H26	1.095249
C9	H27	1.094886
C10	C15	1.518621
C10	C16	1.517677
C10	C12	1.515803
C11	H30	1.090335
C11	H31	1.090104
C11	H29	1.089398
C14	C17	1.397532
C14	C18	1.387201
C15	H34	1.087847
C15	H32	1.090757
C15	H33	1.090525
C16	H37	1.090588
C16	H36	1.090220
C16	H35	1.087406
C17	C19	1.384388
C17	H47	1.084160
C18	C20	1.398286
C18	H38	1.082721
C19	C23	1.500191
C19	C21	1.398289
C20	C24	1.500374
C20	C21	1.385931
C21	H39	1.084471
C23	H42	1.091013
C23	H41	1.091166
C23	H40	1.089156
C24	H44	1.090887
C24	H43	1.089125
C24	H48	1.091331

Solvation input


CPCM Dielectric	-0.03498886Eh
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	-1111.28569112	Eh
Nuclear Repulsion	2016.12926561	Eh
Electronic Energy	-3127.41495673	Eh
One Electron Energy	-5519.65896394	Eh
Two Electron Energy	2392.24400721	Eh
Potential Energy	-2217.73329137	Eh
Kinetic Energy	1106.44760025	Eh
Virial Ratio	2.00437263
Dispersion correction	-0.019704607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33596	6.43467	0.09871
y	14.61395	-14.63138	-0.01743
z	-0.35792	-0.64176	-0.99968
μ [Debye]			2.55372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28569112	Eh
Final Single Point Energy	-1111.30539573
CPCM Dielectric	-0.03498886	Eh
Nuclear Repulsion	2016.12926561	Eh
Dispersion correction	-0.019704607	Eh

Report data

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