ethirimol_CONF5_water

Title:	ethirimol_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380610
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_CONF5_water
O	0.931142	2.431170	0.293902
N	-1.135161	1.531714	0.170449
N	-1.568729	-0.739494	0.432656
N	-3.293404	0.748610	0.051151
C	2.155527	-0.127932	0.833858
C	2.915724	-0.328755	-0.478473
C	0.685634	0.091062	0.634182
C	4.405472	-0.560684	-0.266883
C	-0.243423	-0.920908	0.641690
C	0.231742	1.419111	0.364086
C	-1.988833	0.479301	0.211275
C	5.159372	-0.776452	-1.569947
C	0.169671	-2.337406	0.898204
C	-4.287394	-0.278718	-0.188854
C	-4.357689	-0.722111	-1.639450
H	2.583083	0.727629	1.363038
H	2.324789	-0.991706	1.481085
H	2.487962	-1.178722	-1.020598
H	2.768347	0.546719	-1.118206
H	4.832785	0.293273	0.267600
H	4.546728	-1.428025	0.385382
H	-1.490711	2.460716	-0.021236
H	4.772924	-1.641883	-2.111622
H	6.222546	-0.946670	-1.395354
H	5.069771	0.089262	-2.228952
H	0.559724	-2.455395	1.910975
H	0.958148	-2.657200	0.215918
H	-0.675080	-3.012295	0.783111
H	-3.540497	1.679569	-0.247048
H	-4.078837	-1.124777	0.461692
H	-5.247944	0.128148	0.123722
H	-4.600414	0.115127	-2.295232
H	-3.412410	-1.151790	-1.971764
H	-5.133223	-1.478304	-1.764736

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	1.232213
N2	C10	1.385135
N2	C11	1.355727
N2	H22	1.013017
N3	C9	1.353899
N3	C11	1.308036
N4	C14	1.449490
N4	H29	1.008297
N4	C11	1.341668
C5	C6	1.529850
C5	H16	1.093078
C5	C7	1.499471
C5	H17	1.092547
C6	H19	1.094273
C6	C8	1.522469
C6	H18	1.095136
C7	C10	1.429225
C7	C9	1.373785
C8	H21	1.094387
C8	C12	1.520821
C8	H20	1.094308
C9	C13	1.497636
C12	H24	1.090778
C12	H23	1.091661
C12	H25	1.091685
C13	H26	1.091681
C13	H28	1.087348
C13	H27	1.090632
C14	H31	1.088990
C14	H30	1.087438
C14	C15	1.518475
C15	H33	1.090233
C15	H34	1.090402
C15	H32	1.090840

Solvation input


CPCM Dielectric	-0.03806870Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-670.22424700	Eh
Nuclear Repulsion	1014.40578629	Eh
Electronic Energy	-1684.63003329	Eh
One Electron Energy	-2921.76095931	Eh
Two Electron Energy	1237.13092602	Eh
Potential Energy	-1337.39816410	Eh
Kinetic Energy	667.17391710	Eh
Virial Ratio	2.00457202
Dispersion correction	-0.012878119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53605	-11.10947	-2.57342
y	-11.19994	10.55501	-0.64493
z	-6.72143	6.24977	-0.47166
μ [Debye]			6.84913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.224247	Eh
Final Single Point Energy	-670.23712512
CPCM Dielectric	-0.0380687	Eh
Nuclear Repulsion	1014.40578629	Eh
Dispersion correction	-0.012878119	Eh

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