triaziflam_CONF328_octanol

Title:	triaziflam_CONF328_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371294
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_CONF328_octanol
F	4.018499	-3.152630	1.157025
O	-1.731398	1.589885	0.537153
N	-1.378825	-1.864433	-0.555653
N	0.706366	-2.123878	0.378050
N	2.159852	-3.738147	-0.526215
N	0.004430	-3.428621	-1.466375
N	1.463482	-4.962081	-2.323043
C	-1.768874	-0.780154	0.320103
C	-1.430227	0.542631	-0.362193
C	2.845988	-2.443995	1.416746
C	-3.247657	-0.897564	0.651162
C	1.843792	-2.797250	0.334500
C	-0.190988	-2.484352	-0.546398
C	-1.586278	2.869461	0.129211
C	3.184274	-0.964307	1.400025
C	2.322933	-2.894018	2.770675
C	-1.880092	3.846851	1.084043
C	-1.175791	3.241013	-1.142864
C	-1.768155	5.190373	0.770756
C	-1.065852	4.596069	-1.470733
C	-1.361352	5.555751	-0.515964
C	1.193918	-4.017487	-1.420833
C	-2.074690	6.246642	1.791029
C	-0.632981	4.987127	-2.853135
H	-1.183676	-0.863034	1.236725
H	-0.367966	0.562773	-0.630449
H	-2.014529	0.635340	-1.285899
H	-2.023091	-2.142166	-1.280736
H	-3.459841	-1.853519	1.130444
H	-3.863419	-0.823294	-0.248312
H	-3.562002	-0.110224	1.334715
H	3.944080	-0.745083	2.150702
H	2.305164	-0.366004	1.628720
H	3.563280	-0.649051	0.427051
H	3.059399	-2.689227	3.548853
H	2.104430	-3.962976	2.777997
H	1.408225	-2.361706	3.025026
H	-0.936976	2.501392	-1.897063
H	-1.273802	6.606833	-0.769280
H	-2.355363	5.813099	2.750230
H	-1.213265	6.895499	1.959530
H	-2.894981	6.888449	1.464165
H	-1.332460	4.620642	-3.607036
H	0.344710	4.568190	-3.098217
H	2.352928	-5.430496	-2.314300
H	0.780092	-5.217186	-3.014874
H	-2.195187	3.539418	2.074928
H	-0.567201	6.069083	-2.962828

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	1.394418
O2	C14	1.350848
O2	C9	1.412894
N3	C8	1.447324
N3	H28	1.008940
N3	C13	1.339904
N4	C13	1.337830
N4	C12	1.322522
N5	C12	1.313778
N5	C22	1.345883
N6	C13	1.332738
N6	C22	1.328051
N7	C22	1.333756
N7	H45	1.005288
N7	H46	1.005351
C8	C11	1.519929
C8	H25	1.090652
C8	C9	1.526424
C9	H27	1.096921
C9	H26	1.095794
C10	C15	1.517957
C10	C16	1.519615
C10	C12	1.516721
C11	H31	1.089019
C11	H29	1.090222
C11	H30	1.092581
C14	C18	1.387345
C14	C17	1.397613
C15	H34	1.090738
C15	H32	1.090358
C15	H33	1.087705
C16	H35	1.090817
C16	H36	1.091086
C16	H37	1.088458
C17	H47	1.084275
C17	C19	1.384099
C18	H38	1.083000
C18	C20	1.398485
C19	C21	1.398084
C19	C23	1.500208
C20	C21	1.385602
C20	C24	1.500446
C21	H39	1.084715
C23	H41	1.091541
C23	H42	1.091620
C23	H40	1.089405
C24	H48	1.089490
C24	H44	1.091537
C24	H43	1.091764

Solvation input


CPCM Dielectric	-0.03269427Eh
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	-1111.29828054	Eh
Nuclear Repulsion	2033.29295841	Eh
Electronic Energy	-3144.59123896	Eh
One Electron Energy	-5553.45529154	Eh
Two Electron Energy	2408.86405258	Eh
Potential Energy	-2217.73760208	Eh
Kinetic Energy	1106.43932154	Eh
Virial Ratio	2.00439153
Dispersion correction	-0.020036704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.46932	11.13654	-1.33278
y	23.06425	-22.92792	0.13633
z	3.01504	-4.01922	-1.00418
μ [Debye]			4.25572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29828054	Eh
Final Single Point Energy	-1111.31831725
CPCM Dielectric	-0.03269427	Eh
Nuclear Repulsion	2033.29295841	Eh
Dispersion correction	-0.020036704	Eh

Report data

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