ethirimol_CONF11_water

Title:	ethirimol_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380621
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_CONF11_water
O	0.893737	2.364960	-0.842237
N	-1.119215	1.519072	-0.271103
N	-1.469405	-0.715531	0.275885
N	-3.207722	0.802006	0.367536
C	2.203768	-0.189611	-0.521077
C	3.020545	0.134862	0.732627
C	0.735739	0.049046	-0.328869
C	4.518918	-0.098531	0.570115
C	-0.149450	-0.926617	0.060776
C	0.238138	1.376758	-0.506780
C	-1.925606	0.499964	0.115765
C	4.893899	-1.557706	0.352205
C	0.310009	-2.336016	0.275093
C	-4.233061	-0.201888	0.570078
C	-4.802044	-0.755000	-0.724593
H	2.374974	-1.225181	-0.819283
H	2.570487	0.422821	-1.349331
H	2.846797	1.179850	1.002810
H	2.649648	-0.462619	1.572404
H	4.892773	0.505454	-0.262468
H	5.029727	0.270317	1.463368
H	-1.503684	2.448934	-0.386622
H	4.484195	-1.954532	-0.577647
H	4.525602	-2.184841	1.166933
H	5.976283	-1.684397	0.305490
H	-0.495012	-2.947671	0.675158
H	1.151254	-2.383616	0.967709
H	0.643827	-2.788467	-0.660646
H	-3.530897	1.719490	0.102577
H	-3.821301	-1.002049	1.180623
H	-5.024370	0.264553	1.155062
H	-5.579664	-1.488508	-0.509393
H	-5.248699	0.036478	-1.327826
H	-4.032964	-1.245623	-1.321530

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	1.232430
N2	C10	1.384992
N2	H22	1.012820
N2	C11	1.355918
N3	C9	1.353924
N3	C11	1.308123
N4	C14	1.449188
N4	H29	1.008178
N4	C11	1.341059
C5	H16	1.091166
C5	H17	1.093417
C5	C7	1.499670
C5	C6	1.531072
C6	C8	1.525124
C6	H18	1.093246
C6	H19	1.095342
C7	C10	1.429013
C7	C9	1.373791
C8	H20	1.094422
C8	H21	1.093104
C8	C12	1.522264
C9	C13	1.497812
C12	H24	1.092118
C12	H23	1.090850
C12	H25	1.090774
C13	H28	1.091675
C13	H26	1.087305
C13	H27	1.090723
C14	H31	1.089010
C14	H30	1.087460
C14	C15	1.518502
C15	H34	1.090197
C15	H32	1.090430
C15	H33	1.090792

Solvation input


CPCM Dielectric	-0.03806006Eh
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	-670.22315908	Eh
Nuclear Repulsion	1019.30181058	Eh
Electronic Energy	-1689.52496966	Eh
One Electron Energy	-2931.56300621	Eh
Two Electron Energy	1242.03803655	Eh
Potential Energy	-1337.39642285	Eh
Kinetic Energy	667.17326377	Eh
Virial Ratio	2.00457137
Dispersion correction	-0.013335430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49815	-10.09326	-2.59511
y	-11.66810	11.11740	-0.55070
z	2.11019	-1.64499	0.46520
μ [Debye]			6.84601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.22315908	Eh
Final Single Point Energy	-670.23649451
CPCM Dielectric	-0.03806006	Eh
Nuclear Repulsion	1019.30181058	Eh
Dispersion correction	-0.013335430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License