ethirimol_CONF18_octanol

Title:	ethirimol_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380634
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_CONF18_octanol
O	0.684764	1.926655	-1.129055
N	-1.172868	0.809059	-0.519489
N	-1.243862	-1.490542	-0.197173
N	-3.142513	-0.248329	0.096529
C	2.301243	-0.481835	-1.122531
C	3.185109	-0.535947	0.127445
C	0.828599	-0.431987	-0.831428
C	3.015946	0.648263	1.069975
C	0.071916	-1.534461	-0.508524
C	0.177197	0.844079	-0.851977
C	-1.838105	-0.324246	-0.202265
C	3.945058	0.571676	2.272223
C	0.665268	-2.907505	-0.446172
C	-3.903325	0.964152	0.316705
C	-3.650562	1.617064	1.666495
H	2.532717	-1.346156	-1.750093
H	2.577669	0.393616	-1.713613
H	2.987386	-1.462797	0.676560
H	4.230718	-0.595158	-0.192690
H	3.195064	1.578996	0.524483
H	1.980717	0.695723	1.419765
H	-1.651962	1.700099	-0.541908
H	3.795739	1.415315	2.948190
H	4.994211	0.577615	1.969017
H	3.776504	-0.341142	2.847880
H	1.453186	-3.061599	-1.181548
H	-0.106221	-3.659472	-0.603138
H	1.101662	-3.092867	0.537956
H	-3.553670	-1.120684	0.389039
H	-3.719360	1.671787	-0.495336
H	-4.953494	0.690729	0.229530
H	-2.613751	1.934391	1.785312
H	-4.279347	2.501238	1.776769
H	-3.888148	0.932857	2.481554

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	1.227342
N2	H22	1.011922
N2	C10	1.390845
N2	C11	1.351870
N3	C9	1.352827
N3	C11	1.308968
N4	H29	1.007777
N4	C11	1.340344
N4	C14	1.448248
C5	H16	1.092916
C5	C7	1.501967
C5	C6	1.531857
C5	H17	1.091881
C6	H19	1.095121
C6	H18	1.095296
C6	C8	1.522935
C7	C9	1.375604
C7	C10	1.432861
C8	H21	1.093757
C8	H20	1.093576
C8	C12	1.521353
C9	C13	1.497065
C12	H25	1.092258
C12	H24	1.092104
C12	H23	1.091309
C13	H27	1.088709
C13	H26	1.088732
C13	H28	1.092386
C14	C15	1.520564
C14	H30	1.092704
C14	H31	1.088676
C15	H34	1.090370
C15	H32	1.090775
C15	H33	1.090548

Solvation input


CPCM Dielectric	-0.02938970Eh
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	-670.22879696	Eh
Nuclear Repulsion	1036.45722152	Eh
Electronic Energy	-1706.68601848	Eh
One Electron Energy	-2965.69936275	Eh
Two Electron Energy	1259.01334427	Eh
Potential Energy	-1337.39212805	Eh
Kinetic Energy	667.16333109	Eh
Virial Ratio	2.00459478
Dispersion correction	-0.013891852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46903	-9.86031	-2.39127
y	-0.38637	-0.19446	-0.58084
z	10.20105	-9.30761	0.89344
μ [Debye]			6.65436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22879696	Eh
Final Single Point Energy	-670.24268881
CPCM Dielectric	-0.0293897	Eh
Nuclear Repulsion	1036.45722152	Eh
Dispersion correction	-0.013891852	Eh

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