triaziflam_CONF199_octanol

Title:	triaziflam_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371332
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_CONF199_octanol
F	3.997128	-3.895388	1.121429
O	-1.867707	1.489492	0.046404
N	-1.040036	-1.227588	-0.009508
N	0.893132	-2.197311	0.783788
N	2.204911	-3.473825	-0.695847
N	0.201853	-2.461339	-1.462405
N	1.513285	-3.696762	-2.862284
C	-1.347951	-0.512910	1.211518
C	-1.035310	0.969932	1.065015
C	2.874657	-3.246204	1.634362
C	-2.790529	-0.770144	1.624365
C	1.935617	-2.951963	0.479691
C	0.046753	-1.977251	-0.229608
C	-1.769812	2.790717	-0.298537
C	3.346001	-1.968130	2.304061
C	2.202976	-4.193590	2.614484
C	-2.644003	3.214617	-1.303227
C	-0.880157	3.687955	0.274424
C	-2.632046	4.528479	-1.736636
C	-0.859579	5.017808	-0.158052
C	-1.731824	5.425980	-1.154497
C	1.293897	-3.192546	-1.646580
C	-3.569299	4.992356	-2.812325
C	0.105819	5.983217	0.465142
H	-0.684326	-0.889800	1.989449
H	-1.217283	1.480604	2.017659
H	0.022017	1.101719	0.810042
H	-1.641399	-1.077445	-0.805296
H	-3.035179	-0.215796	2.530884
H	-2.946084	-1.828915	1.828981
H	-3.498862	-0.472170	0.850397
H	3.831628	-1.298503	1.592861
H	4.057517	-2.200673	3.097020
H	2.508627	-1.435147	2.748766
H	2.882995	-4.439311	3.431342
H	1.903659	-5.122293	2.126167
H	1.313007	-3.736012	3.043154
H	-0.194909	3.381397	1.055160
H	-1.716489	6.457767	-1.488641
H	-3.023227	5.400146	-3.664901
H	-4.197151	4.180769	-3.178313
H	-4.227882	5.783883	-2.450154
H	0.014452	6.977890	0.030101
H	1.138615	5.656341	0.331317
H	2.351620	-4.219040	-3.049162
H	0.889249	-3.483388	-3.621194
H	-3.332620	2.499649	-1.739607
H	-0.060925	6.075091	1.540003

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	1.394447
O2	C14	1.349724
O2	C9	1.414353
N3	C8	1.447923
N3	H28	1.008692
N3	C13	1.338488
N4	C12	1.322403
N4	C13	1.338565
N5	C12	1.314058
N5	C22	1.346461
N6	C13	1.333486
N6	C22	1.327081
N7	H45	1.005238
N7	C22	1.334279
N7	H46	1.005432
C8	C11	1.522381
C8	H25	1.089780
C8	C9	1.522507
C9	H26	1.096098
C9	H27	1.095591
C10	C12	1.517115
C10	C16	1.519650
C10	C15	1.517938
C11	H29	1.090382
C11	H30	1.089523
C11	H31	1.090665
C14	C18	1.387374
C14	C17	1.397606
C15	H32	1.090889
C15	H33	1.090466
C15	H34	1.087671
C16	H35	1.090899
C16	H37	1.088660
C16	H36	1.091116
C17	C19	1.383553
C17	H47	1.084343
C18	C20	1.398559
C18	H38	1.083093
C19	C23	1.500244
C19	C21	1.398139
C20	C21	1.385756
C20	C24	1.500793
C21	H39	1.084653
C23	H40	1.091500
C23	H42	1.091519
C23	H41	1.089412
C24	H48	1.091591
C24	H44	1.091524
C24	H43	1.089487

Solvation input


CPCM Dielectric	-0.03185112Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29854949	Eh
Nuclear Repulsion	2032.34329291	Eh
Electronic Energy	-3143.64184240	Eh
One Electron Energy	-5551.59734496	Eh
Two Electron Energy	2407.95550256	Eh
Potential Energy	-2217.74109334	Eh
Kinetic Energy	1106.44254385	Eh
Virial Ratio	2.00438885
Dispersion correction	-0.020101878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.05343	11.10197	-0.95146
y	21.02396	-20.13073	0.89323
z	7.42593	-7.26359	0.16234
μ [Debye]			3.34272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29854949	Eh
Final Single Point Energy	-1111.31865137
CPCM Dielectric	-0.03185112	Eh
Nuclear Repulsion	2032.34329291	Eh
Dispersion correction	-0.020101878	Eh

Report data

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