ethirimol_CONF18_water

Title:	ethirimol_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380618
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_water
O	0.679405	1.928856	-1.183216
N	-1.183257	0.815905	-0.580627
N	-1.253952	-1.475976	-0.197530
N	-3.167913	-0.231357	0.007223
C	2.293639	-0.484749	-1.123801
C	3.173321	-0.540566	0.129010
C	0.820220	-0.424273	-0.841220
C	2.970040	0.621961	1.091250
C	0.064211	-1.521663	-0.495034
C	0.168865	0.845933	-0.891963
C	-1.850879	-0.309914	-0.243694
C	3.929213	0.568925	2.271189
C	0.676766	-2.882746	-0.395844
C	-3.888381	0.993111	0.305574
C	-3.597097	1.563945	1.683001
H	2.521043	-1.353275	-1.746822
H	2.578870	0.386574	-1.715222
H	2.998133	-1.480449	0.662008
H	4.220347	-0.566865	-0.189339
H	3.095870	1.567807	0.556787
H	1.940728	0.615415	1.462064
H	-1.666446	1.704472	-0.617774
H	3.753395	1.389935	2.967512
H	4.968219	0.634211	1.942157
H	3.820667	-0.363328	2.829370
H	1.416514	-3.061780	-1.174920
H	-0.087003	-3.654159	-0.459412
H	1.186083	-3.003668	0.562428
H	-3.563929	-1.082692	0.375034
H	-3.692502	1.734902	-0.470999
H	-4.947025	0.757438	0.219002
H	-2.548900	1.838382	1.803526
H	-4.193948	2.461517	1.845298
H	-3.850820	0.846761	2.463597

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	1.232153
N2	H22	1.012128
N2	C10	1.387828
N2	C11	1.351559
N3	C9	1.352091
N3	C11	1.310784
N4	H29	1.008407
N4	C11	1.343022
N4	C14	1.451692
C5	H16	1.092797
C5	C7	1.501490
C5	C6	1.531826
C5	H17	1.091027
C6	H19	1.094669
C6	H18	1.094604
C6	C8	1.522727
C7	C9	1.376829
C7	C10	1.428377
C8	H21	1.094088
C8	H20	1.093667
C8	C12	1.521539
C9	C13	1.495864
C12	H25	1.091991
C12	H24	1.091814
C12	H23	1.090796
C13	H27	1.087411
C13	H26	1.089146
C13	H28	1.091930
C14	C15	1.519211
C14	H30	1.091645
C14	H31	1.088009
C15	H34	1.089981
C15	H32	1.090210
C15	H33	1.090049

Solvation input


CPCM Dielectric	-0.03607761Eh
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	-670.22253490	Eh
Nuclear Repulsion	1037.94398857	Eh
Electronic Energy	-1708.16652347	Eh
One Electron Energy	-2968.65502179	Eh
Two Electron Energy	1260.48849832	Eh
Potential Energy	-1337.39492936	Eh
Kinetic Energy	667.17239446	Eh
Virial Ratio	2.00457174
Dispersion correction	-0.013969518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.64664	-10.07097	-2.42433
y	-0.47092	-0.21477	-0.68569
z	10.63111	-9.59803	1.03308
μ [Debye]			6.92135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.2225349	Eh
Final Single Point Energy	-670.23650442
CPCM Dielectric	-0.03607761	Eh
Nuclear Repulsion	1037.94398857	Eh
Dispersion correction	-0.013969518	Eh

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