triaziflam_CONF79_octanol

Title:	triaziflam_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371275
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_CONF79_octanol
F	2.551706	-0.078992	0.272872
O	-2.536946	1.573297	-0.650272
N	-1.702274	-2.004721	-0.270910
N	0.567960	-1.642541	-0.228496
N	1.990567	-3.355697	-0.990848
N	-0.353496	-3.682659	-1.008703
N	1.071551	-5.305917	-1.749296
C	-2.050692	-0.685842	0.220744
C	-2.022651	0.293385	-0.959534
C	2.982461	-1.321871	-0.198056
C	-3.415224	-0.751031	0.886232
C	1.751003	-2.158513	-0.490558
C	-0.464377	-2.453191	-0.510883
C	-1.807748	2.467911	0.055203
C	3.810620	-1.967003	0.898190
C	3.786869	-1.078227	-1.461267
C	-2.461929	3.665748	0.342101
C	-0.496694	2.271569	0.478518
C	-1.819682	4.669884	1.051147
C	0.155758	3.275529	1.195901
C	-0.508662	4.462842	1.476023
C	0.891998	-4.087620	-1.235530
C	-2.517578	5.963140	1.352542
C	1.562690	3.075653	1.679224
H	-1.309438	-0.394034	0.966230
H	-1.012998	0.359810	-1.377393
H	-2.675820	-0.091509	-1.745614
H	-2.456114	-2.619529	-0.540017
H	-3.689249	0.210037	1.318296
H	-3.410501	-1.482284	1.695136
H	-4.195210	-1.034310	0.175577
H	4.672568	-1.342770	1.138289
H	4.178708	-2.939650	0.577027
H	3.225591	-2.110068	1.807953
H	4.162702	-2.016467	-1.864217
H	4.642858	-0.437297	-1.245279
H	3.183414	-0.596533	-2.232073
H	0.036105	1.352578	0.266151
H	0.000734	5.239841	2.036546
H	-3.562990	5.939427	1.046820
H	-2.486976	6.191903	2.419050
H	-2.041215	6.798342	0.835406
H	1.606992	3.073160	2.770091
H	2.217358	3.879068	1.337646
H	2.000213	-5.661266	-1.896391
H	0.285973	-5.910708	-1.916259
H	-3.482127	3.804099	0.002172
H	1.983743	2.134870	1.331968

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	1.397165
O2	C14	1.352686
O2	C9	1.413618
N3	C13	1.338320
N3	H28	1.009298
N3	C8	1.450021
N4	C12	1.317002
N4	C13	1.342615
N5	C12	1.319443
N5	C22	1.342548
N6	C13	1.331056
N6	C22	1.329172
N7	H45	1.005148
N7	C22	1.334332
N7	H46	1.005376
C8	H25	1.091036
C8	C11	1.519563
C8	C9	1.533860
C9	H26	1.094723
C9	H27	1.092106
C10	C16	1.517279
C10	C12	1.517240
C10	C15	1.517827
C11	H31	1.092546
C11	H30	1.090449
C11	H29	1.088770
C14	C17	1.394660
C14	C18	1.391621
C15	H32	1.090994
C15	H34	1.091052
C15	H33	1.088429
C16	H37	1.091022
C16	H36	1.090944
C16	H35	1.088078
C17	H47	1.084203
C17	C19	1.386909
C18	C20	1.395804
C18	H38	1.083291
C19	C21	1.393614
C19	C23	1.500136
C20	C24	1.501003
C20	C21	1.389113
C21	H39	1.085080
C23	H42	1.091748
C23	H41	1.091196
C23	H40	1.089456
C24	H43	1.091769
C24	H44	1.091211
C24	H48	1.087633

Solvation input


CPCM Dielectric	-0.02972105Eh
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	-1111.29592390	Eh
Nuclear Repulsion	2115.78383188	Eh
Electronic Energy	-3227.07975578	Eh
One Electron Energy	-5719.17845492	Eh
Two Electron Energy	2492.09869914	Eh
Potential Energy	-2217.72336926	Eh
Kinetic Energy	1106.42744537	Eh
Virial Ratio	2.00440018
Dispersion correction	-0.022327584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65505	0.71504	0.05999
y	11.59159	-13.43522	-1.84362
z	6.21697	-6.56996	-0.35299
μ [Debye]			4.77367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2959239	Eh
Final Single Point Energy	-1111.31825148
CPCM Dielectric	-0.02972105	Eh
Nuclear Repulsion	2115.78383188	Eh
Dispersion correction	-0.022327584	Eh

Report data

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