triaziflam_CONF250_octanol

Title:	triaziflam_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371310
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_CONF250_octanol
F	1.978587	-5.326883	1.949186
O	-1.626178	1.741300	-0.357797
N	-0.075472	-0.634942	-0.281382
N	1.060687	-2.245713	0.912258
N	2.394639	-3.782032	-0.266375
N	1.219746	-2.098856	-1.445873
N	2.540899	-3.606333	-2.539494
C	-0.803521	-0.129679	0.865601
C	-0.887781	1.383548	0.795835
C	2.290259	-3.966529	2.129742
C	-2.168990	-0.791986	1.007409
C	1.877647	-3.277610	0.835944
C	0.753852	-1.685430	-0.269615
C	-1.811316	3.049511	-0.639776
C	3.791773	-3.861418	2.319932
C	1.534813	-3.482507	3.346914
C	-1.337398	4.089183	0.147162
C	-2.532409	3.325273	-1.804960
C	-1.582718	5.413982	-0.226781
C	-2.783316	4.633409	-2.181637
C	-2.301881	5.674638	-1.382026
C	2.034298	-3.147695	-1.393544
C	-1.059042	6.529533	0.629115
C	-3.560587	4.940896	-3.427364
H	-0.212608	-0.352554	1.754468
H	-1.378108	1.755894	1.701960
H	0.120548	1.809992	0.756690
H	-0.349968	-0.306315	-1.195561
H	-2.056800	-1.866675	1.153029
H	-2.791252	-0.636431	0.125701
H	-2.702096	-0.395108	1.872772
H	4.093725	-2.817621	2.412904
H	4.329418	-4.293446	1.476437
H	4.098349	-4.378297	3.230539
H	1.834973	-4.062858	4.220414
H	0.455838	-3.575639	3.225528
H	1.760056	-2.437012	3.551676
H	-2.894733	2.502039	-2.410257
H	-2.493107	6.701932	-1.672716
H	-1.462780	6.478138	1.642012
H	0.027940	6.484615	0.718093
H	-1.317056	7.505251	0.218823
H	-3.837514	4.034977	-3.965339
H	-2.984843	5.569677	-4.108687
H	3.134629	-4.417398	-2.541351
H	2.282275	-3.187664	-3.416059
H	-0.776430	3.899424	1.053682
H	-4.479370	5.483449	-3.196522

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	1.407232
O2	C14	1.351001
O2	C9	1.415657
N3	H28	1.009488
N3	C13	1.338448
N3	C8	1.449454
N4	C12	1.318355
N4	C13	1.343461
N5	C12	1.317888
N5	C22	1.342661
N6	C22	1.329021
N6	C13	1.331000
N7	H45	1.005159
N7	C22	1.334239
N7	H46	1.005254
C8	C11	1.524226
C8	C9	1.517176
C8	H25	1.090383
C9	H26	1.095502
C9	H27	1.095497
C10	C12	1.522751
C10	C15	1.517157
C10	C16	1.512112
C11	H29	1.090297
C11	H31	1.091131
C11	H30	1.090329
C14	C18	1.397739
C14	C17	1.387367
C15	H34	1.091035
C15	H33	1.089584
C15	H32	1.090565
C16	H35	1.090828
C16	H36	1.089768
C16	H37	1.088908
C17	C19	1.398252
C17	H47	1.082808
C18	H38	1.084148
C18	C20	1.384218
C19	C21	1.385542
C19	C23	1.500416
C20	C21	1.398326
C20	C24	1.500178
C21	H39	1.084620
C23	H42	1.089466
C23	H40	1.091607
C23	H41	1.091542
C24	H43	1.089401
C24	H44	1.091351
C24	H48	1.091702

Solvation input


CPCM Dielectric	-0.03101903Eh
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	-1111.29755908	Eh
Nuclear Repulsion	2008.54789681	Eh
Electronic Energy	-3119.84545589	Eh
One Electron Energy	-5503.96220131	Eh
Two Electron Energy	2384.11674542	Eh
Potential Energy	-2217.73025456	Eh
Kinetic Energy	1106.43269548	Eh
Virial Ratio	2.00439689
Dispersion correction	-0.019979937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03009	9.12829	0.09820
y	23.33872	-21.74059	1.59814
z	4.60973	-4.78264	-0.17291
μ [Debye]			4.09346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29755908	Eh
Final Single Point Energy	-1111.31753901
CPCM Dielectric	-0.03101903	Eh
Nuclear Repulsion	2008.54789681	Eh
Dispersion correction	-0.019979937	Eh

Report data

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