triaziflam_CONF333_water

Title:	triaziflam_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293847
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF333_water
F	2.148500	-0.179771	1.447892
O	-2.052143	0.814935	-0.703101
N	-1.956254	-1.990026	-0.053809
N	0.286355	-1.558947	0.280276
N	1.838526	-2.497323	-1.220918
N	-0.477452	-2.893068	-1.524252
N	1.073073	-3.804575	-2.930080
C	-2.453697	-0.997716	0.877309
C	-3.028339	0.197226	0.125408
C	2.665555	-1.166931	0.601241
C	-3.525481	-1.598158	1.774028
C	1.506191	-1.769376	-0.171686
C	-0.683005	-2.138433	-0.445336
C	-1.372832	1.894039	-0.215848
C	3.300587	-2.234050	1.476325
C	3.674565	-0.501223	-0.313584
C	-2.019300	2.962064	0.396865
C	0.003234	1.925821	-0.409050
C	-1.288639	4.064956	0.829575
C	0.744985	3.025527	0.010336
C	0.088988	4.083425	0.634327
C	0.797518	-3.049626	-1.865714
C	-1.992396	5.219188	1.479915
C	2.233235	3.049945	-0.173545
H	-1.618465	-0.664959	1.492548
H	-3.837884	-0.134797	-0.529514
H	-3.457027	0.901511	0.841734
H	-2.645602	-2.407134	-0.663511
H	-3.889277	-0.856564	2.485103
H	-3.131748	-2.440352	2.341464
H	-4.379579	-1.950427	1.192027
H	2.572644	-2.673948	2.159134
H	4.113449	-1.806923	2.065036
H	3.714813	-3.032791	0.863609
H	4.157581	-1.234080	-0.955269
H	4.449094	-0.014767	0.280523
H	3.204253	0.249003	-0.950278
H	0.491345	1.093128	-0.901917
H	0.661728	4.941448	0.967691
H	-2.530049	4.903500	2.375186
H	-1.292479	6.001454	1.770064
H	-2.728036	5.664098	0.808020
H	2.721295	2.356281	0.512605
H	2.642170	4.041564	0.015635
H	2.024862	-3.941812	-3.222022
H	0.335120	-4.239897	-3.455579
H	-3.095803	2.958452	0.522977
H	2.518776	2.754301	-1.183560

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	1.399517
O2	C9	1.421601
O2	C14	1.365044
N3	C8	1.448830
N3	C13	1.340329
N3	H28	1.010404
N4	C13	1.342377
N4	C12	1.317782
N5	C22	1.343316
N5	C12	1.319561
N6	C13	1.332586
N6	C22	1.329156
N7	C22	1.333699
N7	H46	1.005102
N7	H45	1.004971
C8	C9	1.524288
C8	C11	1.520972
C8	H25	1.089430
C9	H26	1.092943
C9	H27	1.092206
C10	C15	1.519138
C10	C12	1.518052
C10	C16	1.515973
C11	H31	1.091926
C11	H29	1.089925
C11	H30	1.089174
C14	C17	1.390689
C14	C18	1.389926
C15	H33	1.090762
C15	H32	1.090706
C15	H34	1.088573
C16	H36	1.090641
C16	H37	1.090602
C16	H35	1.087264
C17	C19	1.391932
C17	H47	1.083871
C18	C20	1.391198
C18	H38	1.083766
C19	C23	1.500156
C19	C21	1.391517
C20	C24	1.499765
C20	C21	1.392424
C21	H39	1.084143
C23	H42	1.091125
C23	H40	1.090981
C23	H41	1.089041
C24	H43	1.090951
C24	H48	1.090445
C24	H44	1.089186

Solvation input


CPCM Dielectric	-0.04195775Eh
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	-1111.28187258	Eh
Nuclear Repulsion	2180.56593588	Eh
Electronic Energy	-3291.84780845	Eh
One Electron Energy	-5849.88243809	Eh
Two Electron Energy	2558.03462963	Eh
Potential Energy	-2217.72337968	Eh
Kinetic Energy	1106.44150711	Eh
Virial Ratio	2.00437471
Dispersion correction	-0.024300640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30448	0.59563	-0.70885
y	10.09562	-10.96161	-0.86599
z	6.63018	-7.04744	-0.41726
μ [Debye]			3.03584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28187258	Eh
CPCM Dielectric	-0.04195775	Eh
Nuclear Repulsion	2180.56593588	Eh
Dispersion correction	-0.024300640	Eh

Report data

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