triaziflam_CONF112_water

Title:	triaziflam_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371269
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_CONF112_water
F	3.815713	-2.241012	0.804755
O	-2.931652	1.589257	-0.384416
N	-1.774825	-1.911099	-0.383761
N	0.480881	-1.615488	-0.039685
N	1.963119	-3.304759	-0.733575
N	-0.364378	-3.530410	-1.144037
N	1.122315	-5.112446	-1.846409
C	-2.157737	-0.655019	0.225157
C	-2.609132	0.302318	-0.880954
C	2.848611	-1.331972	0.353616
C	-3.242412	-0.876341	1.266779
C	1.679768	-2.151622	-0.163913
C	-0.521339	-2.358274	-0.531280
C	-1.937135	2.450808	-0.046524
C	3.449605	-0.540192	-0.794510
C	2.482929	-0.446027	1.525525
C	-2.341494	3.598880	0.635025
C	-0.594939	2.265472	-0.357791
C	-1.415330	4.564307	1.001355
C	0.344258	3.232270	0.003757
C	-0.071584	4.372010	0.678831
C	0.893200	-3.954276	-1.226753
C	-1.848566	5.806350	1.722884
C	1.794556	3.020669	-0.318073
H	-1.272210	-0.250395	0.713579
H	-1.855463	0.355341	-1.672092
H	-3.528088	-0.072596	-1.336498
H	-2.510908	-2.491710	-0.757987
H	-4.137044	-1.314832	0.819428
H	-3.530101	0.061878	1.740286
H	-2.890925	-1.545250	2.052147
H	3.790484	-1.196341	-1.595502
H	4.296834	0.053080	-0.447680
H	2.711955	0.145191	-1.211582
H	1.761925	0.313513	1.231213
H	3.374176	0.065036	1.891356
H	2.051991	-1.020216	2.346173
H	-0.250961	1.385051	-0.884367
H	0.658292	5.123304	0.960050
H	-1.755962	6.685247	1.082167
H	-2.886478	5.743303	2.047223
H	-1.231725	5.989586	2.603291
H	2.297252	3.963158	-0.533735
H	1.922462	2.365195	-1.179055
H	2.056856	-5.476060	-1.912135
H	0.360906	-5.652269	-2.219218
H	-3.390299	3.731930	0.874863
H	2.320375	2.559772	0.520589

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	1.401844
O2	C14	1.358494
O2	C9	1.416609
N3	C8	1.447460
N3	C13	1.339013
N3	H28	1.009442
N4	C12	1.319167
N4	C13	1.340836
N5	C12	1.317015
N5	C22	1.345297
N6	C13	1.331920
N6	C22	1.329664
N7	H45	1.004939
N7	C22	1.333351
N7	H46	1.005057
C8	C11	1.520026
C8	H25	1.089236
C8	C9	1.530926
C9	H26	1.093951
C9	H27	1.092044
C10	C15	1.518652
C10	C12	1.518505
C10	C16	1.513933
C11	H31	1.089856
C11	H30	1.089600
C11	H29	1.092137
C14	C18	1.390225
C14	C17	1.395021
C15	H34	1.089875
C15	H33	1.090899
C15	H32	1.090100
C16	H36	1.090568
C16	H35	1.087827
C16	H37	1.090350
C17	H47	1.084074
C17	C19	1.387093
C18	H38	1.082009
C18	C20	1.395531
C19	C21	1.395225
C19	C23	1.500323
C20	C21	1.388401
C20	C24	1.500571
C21	H39	1.084549
C23	H40	1.091583
C23	H41	1.089235
C23	H42	1.090497
C24	H43	1.089724
C24	H44	1.089631
C24	H48	1.091909

Solvation input


CPCM Dielectric	-0.03813585Eh
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	-1111.28312166	Eh
Nuclear Repulsion	2127.77631356	Eh
Electronic Energy	-3239.05943522	Eh
One Electron Energy	-5742.30094839	Eh
Two Electron Energy	2503.24151317	Eh
Potential Energy	-2217.72056342	Eh
Kinetic Energy	1106.43744176	Eh
Virial Ratio	2.00437953
Dispersion correction	-0.023948979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.42626	4.47623	-0.95002
y	20.74628	-20.96358	-0.21730
z	4.47120	-5.23966	-0.76846
μ [Debye]			3.15458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28312166	Eh
Final Single Point Energy	-1111.30707064
CPCM Dielectric	-0.03813585	Eh
Nuclear Repulsion	2127.77631356	Eh
Dispersion correction	-0.023948979	Eh

Report data

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