triaziflam_CONF287_water

Title:	triaziflam_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371219
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_CONF287_water
F	3.891683	-2.426136	1.250071
O	-1.996410	1.376208	0.341701
N	-1.598712	-2.119427	-0.620896
N	0.462570	-2.028682	0.391075
N	2.161393	-3.476298	-0.355559
N	0.011169	-3.552813	-1.362546
N	1.683563	-4.954551	-2.028907
C	-2.126330	-0.989157	0.116223
C	-1.590899	0.304866	-0.490199
C	2.615847	-1.889811	1.434554
C	-3.643661	-1.051474	0.099410
C	1.691522	-2.517489	0.410515
C	-0.341263	-2.574207	-0.529045
C	-1.573675	2.627535	0.043979
C	2.715596	-0.390139	1.225004
C	2.165755	-2.251029	2.838286
C	-0.774580	2.939637	-1.046770
C	-1.991228	3.633790	0.919454
C	-0.385258	4.264665	-1.266805
C	-1.612584	4.948594	0.708023
C	-0.805603	5.254029	-0.392287
C	1.264820	-3.972336	-1.230762
C	0.479507	4.591881	-2.448266
C	-2.053273	6.036270	1.642371
H	-1.776131	-1.058588	1.147667
H	-0.499192	0.261216	-0.550190
H	-1.981748	0.431156	-1.506842
H	-2.164171	-2.504562	-1.361943
H	-4.075254	-0.220486	0.654348
H	-4.000581	-1.973154	0.558275
H	-4.027839	-1.007114	-0.921957
H	1.749994	0.086146	1.376333
H	3.053645	-0.151996	0.215894
H	3.419167	0.041697	1.936680
H	2.854685	-1.836980	3.574866
H	2.124302	-3.332268	2.972996
H	1.176624	-1.847021	3.040718
H	-2.615531	3.373714	1.766625
H	-0.503571	6.281539	-0.562748
H	-0.023364	4.351744	-3.386546
H	0.740432	5.648960	-2.473069
H	1.408084	4.019179	-2.431065
H	-2.604320	6.814049	1.111583
H	-1.197351	6.521538	2.114220
H	2.615904	-5.318485	-1.938064
H	1.051543	-5.386918	-2.679957
H	-0.440687	2.176958	-1.738991
H	-2.696044	5.652774	2.433531

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	1.396222
O2	C9	1.415723
O2	C14	1.353943
N3	H28	1.008575
N3	C8	1.448874
N3	C13	1.340313
N4	C13	1.338046
N4	C12	1.322737
N5	C12	1.314140
N5	C22	1.347545
N6	C13	1.332892
N6	C22	1.328536
N7	C22	1.333089
N7	H45	1.004968
N7	H46	1.005115
C8	C11	1.518703
C8	H25	1.091484
C8	C9	1.526083
C9	H26	1.094225
C9	H27	1.096483
C10	C15	1.517523
C10	C16	1.517737
C10	C12	1.515590
C11	H29	1.088471
C11	H30	1.089699
C11	H31	1.092131
C14	C18	1.397625
C14	C17	1.387694
C15	H34	1.089944
C15	H32	1.087260
C15	H33	1.090547
C16	H36	1.090387
C16	H37	1.087466
C16	H35	1.090234
C17	C19	1.398459
C17	H47	1.082744
C18	H38	1.084017
C18	C20	1.384480
C19	C23	1.500246
C19	C21	1.385754
C20	C21	1.398281
C20	C24	1.500084
C21	H39	1.084462
C23	H41	1.089088
C23	H40	1.091290
C23	H42	1.091118
C24	H43	1.091022
C24	H44	1.091205
C24	H48	1.089109

Solvation input


CPCM Dielectric	-0.03719385Eh
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	-1111.28619759	Eh
Nuclear Repulsion	2064.48167504	Eh
Electronic Energy	-3175.76787264	Eh
One Electron Energy	-5615.99379506	Eh
Two Electron Energy	2440.22592242	Eh
Potential Energy	-2217.73413660	Eh
Kinetic Energy	1106.44793900	Eh
Virial Ratio	2.00437278
Dispersion correction	-0.020621800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50940	10.28569	-1.22371
y	21.97054	-22.09262	-0.12208
z	1.88452	-2.94840	-1.06388
μ [Debye]			4.13322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28619759	Eh
Final Single Point Energy	-1111.30681939
CPCM Dielectric	-0.03719385	Eh
Nuclear Repulsion	2064.48167504	Eh
Dispersion correction	-0.020621800	Eh

Report data

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