ethirimol_CONF31_water

Title:	ethirimol_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380614
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_CONF31_water
O	0.402577	2.405953	0.363441
N	-1.255169	0.967823	-0.151805
N	-1.063389	-1.339357	0.058904
N	-3.007460	-0.432352	-0.742446
C	2.232109	0.296971	1.035928
C	3.174329	0.679396	-0.113860
C	0.812045	0.075654	0.600236
C	3.415552	-0.429833	-1.132562
C	0.207948	-1.155626	0.480877
C	0.036391	1.232031	0.281891
C	-1.764666	-0.278972	-0.261109
C	4.321544	-1.540476	-0.619444
C	0.934813	-2.418914	0.825951
C	-3.990745	0.625236	-0.879491
C	-4.582585	1.097363	0.438082
H	2.257510	1.097077	1.780177
H	2.614951	-0.588389	1.546280
H	2.771441	1.559345	-0.619602
H	4.134710	0.989968	0.309845
H	2.456827	-0.845850	-1.458043
H	3.867840	0.004002	-2.028143
H	-1.816352	1.774935	-0.392599
H	3.948089	-1.990230	0.301915
H	5.322893	-1.160373	-0.408166
H	4.422490	-2.342344	-1.352017
H	1.774635	-2.589283	0.151695
H	0.268332	-3.274712	0.751507
H	1.339121	-2.389393	1.838135
H	-3.360393	-1.374286	-0.676520
H	-3.557953	1.461959	-1.431572
H	-4.778138	0.233842	-1.520043
H	-5.324161	1.874642	0.253523
H	-5.077326	0.277655	0.958906
H	-3.826526	1.513822	1.104537

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	1.232410
N2	C10	1.387813
N2	H22	1.012096
N2	C11	1.351308
N3	C9	1.352078
N3	C11	1.310959
N4	C14	1.450560
N4	C11	1.341547
N4	H29	1.008041
C5	C7	1.501796
C5	H17	1.091279
C5	C6	1.534940
C5	H16	1.093033
C6	H19	1.094675
C6	C8	1.525232
C6	H18	1.091973
C7	C9	1.376674
C7	C10	1.428352
C8	H21	1.093089
C8	H20	1.094606
C8	C12	1.522380
C9	C13	1.497767
C12	H25	1.090800
C12	H24	1.091703
C12	H23	1.091169
C13	H26	1.090389
C13	H28	1.090345
C13	H27	1.087258
C14	H30	1.091883
C14	C15	1.519598
C14	H31	1.087880
C15	H34	1.090516
C15	H32	1.090027
C15	H33	1.089930

Solvation input


CPCM Dielectric	-0.03596654Eh
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	-670.22167015	Eh
Nuclear Repulsion	1038.63685794	Eh
Electronic Energy	-1708.85852809	Eh
One Electron Energy	-2969.99417800	Eh
Two Electron Energy	1261.13564991	Eh
Potential Energy	-1337.39181201	Eh
Kinetic Energy	667.17014185	Eh
Virial Ratio	2.00457384
Dispersion correction	-0.014431695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.21496	-9.62199	-2.40702
y	-5.34516	4.20544	-1.13972
z	-0.92839	0.33218	-0.59621
μ [Debye]			6.93692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22167015	Eh
Final Single Point Energy	-670.23610185
CPCM Dielectric	-0.03596654	Eh
Nuclear Repulsion	1038.63685794	Eh
Dispersion correction	-0.014431695	Eh

Report data

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