triaziflam_CONF326_water

Title:	triaziflam_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371211
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_CONF326_water
F	3.924789	-3.022194	1.442485
O	-1.748800	1.539027	0.426216
N	-1.399456	-1.934477	-0.613587
N	0.631750	-2.115241	0.451234
N	2.207137	-3.660278	-0.368682
N	0.108380	-3.420862	-1.452711
N	1.676910	-4.890303	-2.218110
C	-1.856238	-0.827495	0.199872
C	-1.423745	0.481809	-0.456116
C	2.716906	-2.344244	1.613754
C	-3.363034	-0.914541	0.375046
C	1.797377	-2.739674	0.475567
C	-0.185572	-2.497502	-0.537317
C	-1.558805	2.817187	0.020906
C	3.019867	-0.857209	1.586808
C	2.130543	-2.790028	2.941986
C	-1.025915	3.176008	-1.208961
C	-1.938628	3.803476	0.934964
C	-0.879405	4.528078	-1.535190
C	-1.791673	5.144082	0.623330
C	-1.262135	5.496947	-0.621184
C	1.312892	-3.966787	-1.327996
C	-0.316589	4.909041	-2.872923
C	-2.194877	6.208406	1.600307
H	-1.374761	-0.906412	1.174815
H	-0.346256	0.464909	-0.653528
H	-1.940726	0.599001	-1.416134
H	-1.972363	-2.199056	-1.401071
H	-3.642498	-1.851011	0.857021
H	-3.875036	-0.859926	-0.588201
H	-3.733208	-0.101614	0.997031
H	3.438903	-0.553474	0.626833
H	3.736105	-0.608447	2.369989
H	2.117444	-0.276796	1.761453
H	1.938121	-3.863845	2.947965
H	1.192510	-2.276550	3.141424
H	2.821089	-2.557735	3.753314
H	-2.351157	3.507078	1.892425
H	-1.147729	6.545136	-0.874436
H	0.676040	4.482159	-3.023630
H	-0.946202	4.543182	-3.685605
H	-0.234470	5.989866	-2.978195
H	-2.580253	5.780611	2.524530
H	-2.968593	6.854693	1.183236
H	2.577006	-5.332701	-2.155474
H	1.049518	-5.166520	-2.953313
H	-0.719068	2.428381	-1.929684
H	-1.350127	6.849744	1.855848

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	1.395683
O2	C14	1.354277
O2	C9	1.414878
N3	C8	1.447679
N3	H28	1.009136
N3	C13	1.340272
N4	C13	1.338421
N4	C12	1.322571
N5	C12	1.314599
N5	C22	1.346813
N6	C13	1.333022
N6	C22	1.328321
N7	C22	1.333302
N7	H45	1.004894
N7	H46	1.005206
C8	C11	1.519440
C8	H25	1.090212
C8	C9	1.526973
C9	H27	1.096648
C9	H26	1.095554
C10	C15	1.517822
C10	C16	1.518797
C10	C12	1.515707
C11	H31	1.088460
C11	H29	1.089668
C11	H30	1.092233
C14	C17	1.387551
C14	C18	1.397331
C15	H32	1.090595
C15	H33	1.090070
C15	H34	1.087082
C16	H37	1.090443
C16	H35	1.090938
C16	H36	1.087815
C17	H47	1.082840
C17	C19	1.398565
C18	H38	1.083865
C18	C20	1.384173
C19	C21	1.385856
C19	C23	1.500475
C20	C21	1.397762
C20	C24	1.499948
C21	H39	1.084401
C23	H42	1.089040
C23	H40	1.090987
C23	H41	1.091200
C24	H48	1.090971
C24	H44	1.090996
C24	H43	1.088904

Solvation input


CPCM Dielectric	-0.03771012Eh
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	-1111.28618859	Eh
Nuclear Repulsion	2038.93325198	Eh
Electronic Energy	-3150.21944057	Eh
One Electron Energy	-5564.86753277	Eh
Two Electron Energy	2414.64809220	Eh
Potential Energy	-2217.72918185	Eh
Kinetic Energy	1106.44299327	Eh
Virial Ratio	2.00437727
Dispersion correction	-0.020129705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69341	11.39894	-1.29447
y	22.88325	-22.72789	0.15536
z	1.82274	-3.03563	-1.21288
μ [Debye]			4.52617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28618859	Eh
Final Single Point Energy	-1111.30631829
CPCM Dielectric	-0.03771012	Eh
Nuclear Repulsion	2038.93325198	Eh
Dispersion correction	-0.020129705	Eh

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