triaziflam_CONF87_water

Title:	triaziflam_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371195
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_CONF87_water
F	4.033431	-1.909496	-0.265618
O	-2.602983	1.531348	-0.640454
N	-1.770729	-2.031526	-0.106600
N	0.493890	-1.621245	-0.099641
N	1.950386	-3.309518	-0.854222
N	-0.394357	-3.677884	-0.865980
N	1.060474	-5.275379	-1.599886
C	-2.139462	-0.694997	0.314618
C	-2.147265	0.220260	-0.915863
C	2.853787	-1.183189	-0.096246
C	-3.494513	-0.744337	0.999377
C	1.691415	-2.117520	-0.364756
C	-0.524348	-2.447449	-0.369169
C	-1.790529	2.428634	-0.026911
C	2.856715	-0.059925	-1.118599
C	2.832337	-0.666536	1.329840
C	-2.375388	3.669008	0.238529
C	-0.466601	2.194468	0.318833
C	-1.646690	4.675138	0.849594
C	0.277056	3.204758	0.936316
C	-0.315617	4.431326	1.195408
C	0.857508	-4.059337	-1.091825
C	-2.269004	6.009600	1.135616
C	1.700921	2.943584	1.331734
H	-1.395021	-0.349018	1.032628
H	-1.161142	0.234464	-1.390370
H	-2.854110	-0.180474	-1.644971
H	-2.517146	-2.648111	-0.391444
H	-3.465842	-1.409793	1.861590
H	-4.270405	-1.100937	0.318349
H	-3.788607	0.240647	1.357164
H	2.901262	-0.453270	-2.135247
H	3.716596	0.592020	-0.961459
H	1.955466	0.543663	-1.028245
H	2.854083	-1.486066	2.049148
H	1.934602	-0.081088	1.510804
H	3.695606	-0.025230	1.509413
H	0.008143	1.239128	0.127507
H	0.262828	5.213570	1.674459
H	-2.236197	6.239640	2.201580
H	-1.736720	6.811469	0.621952
H	-3.310322	6.044369	0.818837
H	2.261555	2.469867	0.525332
H	1.752828	2.274145	2.192562
H	1.995323	-5.614548	-1.745094
H	0.286913	-5.896542	-1.762367
H	-3.409060	3.836660	-0.041495
H	2.214218	3.865288	1.602785

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	1.395625
O2	C14	1.357070
O2	C9	1.415090
N3	C8	1.449034
N3	H28	1.009184
N3	C13	1.339925
N4	C12	1.323118
N4	C13	1.338681
N5	C12	1.314345
N5	C22	1.346501
N6	C13	1.333300
N6	C22	1.328036
N7	H45	1.005019
N7	C22	1.333446
N7	H46	1.005306
C8	H25	1.090611
C8	C11	1.519043
C8	C9	1.533571
C9	H26	1.094439
C9	H27	1.091703
C10	C12	1.515315
C10	C16	1.516942
C10	C15	1.518860
C11	H31	1.088438
C11	H29	1.089525
C11	H30	1.092232
C14	C17	1.396799
C14	C18	1.388221
C15	H32	1.090999
C15	H33	1.090468
C15	H34	1.088454
C16	H35	1.090645
C16	H36	1.086934
C16	H37	1.090300
C17	H47	1.083973
C17	C19	1.384449
C18	H38	1.083818
C18	C20	1.398212
C19	C21	1.396706
C19	C23	1.499957
C20	C24	1.500653
C20	C21	1.386672
C21	H39	1.084433
C23	H41	1.090950
C23	H40	1.090997
C23	H42	1.088991
C24	H44	1.091727
C24	H48	1.089257
C24	H43	1.090414

Solvation input


CPCM Dielectric	-0.03661311Eh
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	-1111.28449131	Eh
Nuclear Repulsion	2132.80074193	Eh
Electronic Energy	-3244.08523325	Eh
One Electron Energy	-5752.18847661	Eh
Two Electron Energy	2508.10324336	Eh
Potential Energy	-2217.72962127	Eh
Kinetic Energy	1106.44512996	Eh
Virial Ratio	2.00437379
Dispersion correction	-0.024516852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.81798	6.70390	-1.11408
y	20.82776	-21.26559	-0.43784
z	8.02461	-7.97950	0.04511
μ [Debye]			3.04477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28449131	Eh
Final Single Point Energy	-1111.30900817
CPCM Dielectric	-0.03661311	Eh
Nuclear Repulsion	2132.80074193	Eh
Dispersion correction	-0.024516852	Eh

Report data

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