ethirimol_CONF33_octanol

Title:	ethirimol_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380627
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_CONF33_octanol
O	0.557933	2.234226	-0.627356
N	-1.294725	0.990713	-0.287736
N	-1.250432	-1.313373	0.038483
N	-3.245143	-0.191673	0.090271
C	2.297177	-0.072961	-0.479520
C	2.996661	0.257199	0.841755
C	0.803081	-0.114614	-0.351080
C	4.518595	0.297359	0.743302
C	0.091731	-1.266071	-0.107556
C	0.083768	1.117767	-0.437613
C	-1.915098	-0.187708	-0.055103
C	5.154877	-1.049908	0.429448
C	0.783700	-2.590430	0.006415
C	-4.115944	0.953672	-0.079269
C	-5.548948	0.572692	0.228513
H	2.660544	-1.026577	-0.866295
H	2.579697	0.676193	-1.224560
H	2.634782	1.226059	1.196156
H	2.702628	-0.473578	1.602899
H	4.814944	1.029300	-0.014803
H	4.920461	0.666736	1.690793
H	-1.826991	1.849976	-0.346268
H	4.870037	-1.802768	1.168120
H	6.244102	-0.983445	0.435338
H	4.863341	-1.427189	-0.551926
H	0.076905	-3.367094	0.290213
H	1.582162	-2.567690	0.749190
H	1.240201	-2.880947	-0.941916
H	-3.660398	-1.101675	0.214531
H	-3.808618	1.760946	0.591655
H	-4.051264	1.338792	-1.101999
H	-5.901536	-0.221297	-0.431292
H	-5.659489	0.238837	1.260539
H	-6.197875	1.435184	0.084022

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	1.227728
N2	C10	1.392426
N2	H22	1.012455
N2	C11	1.351909
N3	C9	1.350913
N3	C11	1.310596
N4	H29	1.007959
N4	C11	1.337972
N4	C14	1.448742
C5	C7	1.500185
C5	H17	1.093679
C5	C6	1.531029
C5	H16	1.091336
C6	C8	1.525644
C6	H18	1.093273
C6	H19	1.095368
C7	C9	1.375200
C7	C10	1.429567
C8	H21	1.093469
C8	H20	1.094661
C8	C12	1.522658
C9	C13	1.498578
C12	H24	1.091267
C12	H25	1.091068
C12	H23	1.092506
C13	H28	1.091845
C13	H27	1.090767
C13	H26	1.087799
C14	C15	1.514390
C14	H30	1.093746
C14	H31	1.094750
C15	H34	1.088979
C15	H33	1.090301
C15	H32	1.090908

Solvation input


CPCM Dielectric	-0.02965780Eh
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	-670.23017446	Eh
Nuclear Repulsion	1011.53225771	Eh
Electronic Energy	-1681.76243217	Eh
One Electron Energy	-2915.78642337	Eh
Two Electron Energy	1234.02399120	Eh
Potential Energy	-1337.39018892	Eh
Kinetic Energy	667.16001446	Eh
Virial Ratio	2.00460183
Dispersion correction	-0.012943534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.74608	-10.26703	-2.52094
y	-5.06824	4.29110	-0.77714
z	3.52060	-3.21689	0.30371
μ [Debye]			6.74959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.23017446	Eh
Final Single Point Energy	-670.243118
CPCM Dielectric	-0.0296578	Eh
Nuclear Repulsion	1011.53225771	Eh
Dispersion correction	-0.012943534	Eh

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