ethirimol_CONF17_octanol

Title:	ethirimol_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380635
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_CONF17_octanol
O	0.493759	2.034263	-0.906283
N	-1.381942	0.833519	-0.543914
N	-1.386096	-1.464681	-0.191315
N	-3.366435	-0.317142	-0.194680
C	2.188384	-0.298767	-0.695312
C	2.883844	0.013599	0.630951
C	0.693160	-0.312779	-0.584899
C	4.402676	0.007299	0.520255
C	-0.041592	-1.446061	-0.328509
C	-0.002612	0.931291	-0.696703
C	-2.028992	-0.328962	-0.303389
C	5.091822	0.303105	1.843490
C	0.625284	-2.779200	-0.177263
C	-4.196197	0.859243	-0.027532
C	-4.142548	1.457442	1.369623
H	2.546817	-1.260423	-1.070272
H	2.491359	0.442992	-1.438702
H	2.546656	0.989620	0.993329
H	2.572255	-0.716247	1.385762
H	4.734034	-0.966568	0.145705
H	4.715174	0.742360	-0.227957
H	-1.897837	1.699132	-0.637715
H	6.178143	0.293351	1.741349
H	4.827857	-0.435731	2.602987
H	4.807887	1.284440	2.228777
H	-0.099661	-3.538784	0.106034
H	1.407281	-2.753440	0.582707
H	1.098705	-3.093896	-1.109282
H	-3.764260	-1.202493	0.077712
H	-3.934928	1.607661	-0.779072
H	-5.215189	0.556451	-0.262918
H	-4.815432	2.312967	1.436765
H	-4.452895	0.727446	2.117826
H	-3.142077	1.804054	1.631829

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	1.227540
N2	C10	1.391206
N2	H22	1.012044
N2	C11	1.351994
N3	C11	1.309860
N3	C9	1.351614
N4	C11	1.341906
N4	H29	1.008121
N4	C14	1.449250
C5	H16	1.092635
C5	C7	1.499361
C5	C6	1.529775
C5	H17	1.092991
C6	C8	1.522874
C6	H18	1.094363
C6	H19	1.095218
C7	C9	1.374745
C7	C10	1.429793
C8	H21	1.094436
C8	C12	1.520978
C8	H20	1.094762
C9	C13	1.498285
C12	H23	1.091156
C12	H25	1.091826
C12	H24	1.091967
C13	H28	1.091705
C13	H27	1.090751
C13	H26	1.087552
C14	C15	1.520777
C14	H30	1.092338
C14	H31	1.088776
C15	H34	1.090795
C15	H32	1.090506
C15	H33	1.090421

Solvation input


CPCM Dielectric	-0.02980524Eh
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	-670.23032764	Eh
Nuclear Repulsion	1015.73074037	Eh
Electronic Energy	-1685.96106800	Eh
One Electron Energy	-2924.19763650	Eh
Two Electron Energy	1238.23656849	Eh
Potential Energy	-1337.39643258	Eh
Kinetic Energy	667.16610495	Eh
Virial Ratio	2.00459289
Dispersion correction	-0.013031131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.05820	-12.47509	-2.41689
y	-1.26972	0.54492	-0.72480
z	8.85760	-8.27499	0.58261
μ [Debye]			6.58228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.23032764	Eh
Final Single Point Energy	-670.24335877
CPCM Dielectric	-0.02980524	Eh
Nuclear Repulsion	1015.73074037	Eh
Dispersion correction	-0.013031131	Eh

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