ethirimol_CONF11_octanol

Title:	ethirimol_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380639
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
ethirimol_CONF11_octanol
O	0.920051	2.379562	-0.800029
N	-1.105785	1.539710	-0.268764
N	-1.475684	-0.700495	0.231600
N	-3.215544	0.806553	0.293497
C	2.211360	-0.187534	-0.510798
C	3.030555	0.135840	0.741585
C	0.743239	0.056764	-0.325004
C	4.528795	-0.099937	0.577651
C	-0.153109	-0.917448	0.039154
C	0.256764	1.393882	-0.490092
C	-1.924111	0.517874	0.082040
C	4.904937	-1.558759	0.358917
C	0.285638	-2.335291	0.247776
C	-4.224664	-0.196795	0.560885
C	-4.832895	-0.791663	-0.697754
H	2.378285	-1.224525	-0.807298
H	2.581318	0.421890	-1.340393
H	2.860204	1.181745	1.010594
H	2.659532	-0.459193	1.583313
H	4.903232	0.504537	-0.254790
H	5.041173	0.268823	1.470555
H	-1.478423	2.475796	-0.370682
H	4.501569	-1.955453	-0.574171
H	4.534288	-2.189166	1.170596
H	5.988036	-1.685024	0.316862
H	-0.533918	-2.933317	0.640935
H	1.122335	-2.402526	0.944574
H	0.614010	-2.790938	-0.688796
H	-3.539479	1.734832	0.074189
H	-3.782071	-0.978933	1.174811
H	-4.999023	0.279163	1.162230
H	-5.606349	-1.515179	-0.436209
H	-5.295021	-0.021343	-1.317040
H	-4.082028	-1.307291	-1.297136

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.227834
N2	C10	1.388089
N2	H22	1.012671
N2	C11	1.355312
N3	C9	1.353997
N3	C11	1.306858
N4	C14	1.447939
N4	H29	1.007339
N4	C11	1.340093
C5	H16	1.091387
C5	H17	1.093844
C5	C7	1.499860
C5	C6	1.531050
C6	C8	1.525512
C6	H18	1.093299
C6	H19	1.095549
C7	C10	1.432409
C7	C9	1.373004
C8	H20	1.094783
C8	H21	1.093523
C8	C12	1.522330
C9	C13	1.498766
C12	H24	1.092528
C12	H23	1.091204
C12	H25	1.091245
C13	H28	1.092067
C13	H26	1.088063
C13	H27	1.090922
C14	H31	1.089855
C14	H30	1.088363
C14	C15	1.519205
C15	H34	1.090382
C15	H32	1.090923
C15	H33	1.091086

Solvation input


CPCM Dielectric	-0.03084095Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.23004838	Eh
Nuclear Repulsion	1018.37583071	Eh
Electronic Energy	-1688.60587909	Eh
One Electron Energy	-2929.72088489	Eh
Two Electron Energy	1241.11500580	Eh
Potential Energy	-1337.39724595	Eh
Kinetic Energy	667.16719758	Eh
Virial Ratio	2.00459083
Dispersion correction	-0.013294404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41218	-9.89740	-2.48522
y	-11.82305	11.39256	-0.43049
z	2.27465	-1.81863	0.45601
μ [Debye]			6.51494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.23004838	Eh
Final Single Point Energy	-670.24334278
CPCM Dielectric	-0.03084095	Eh
Nuclear Repulsion	1018.37583071	Eh
Dispersion correction	-0.013294404	Eh

Report data

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