ethirimol_CONF19_gas

Title:	ethirimol_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380652
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_CONF19_gas
O	0.610115	2.163081	0.956020
N	-1.225779	0.929746	0.510374
N	-1.212010	-1.387773	0.384490
N	-3.180890	-0.266428	0.090796
C	2.310909	-0.154268	1.129397
C	3.153036	0.323179	-0.058295
C	0.837811	-0.206368	0.849202
C	3.104699	-0.597715	-1.269859
C	0.119639	-1.356075	0.652656
C	0.143171	1.053159	0.789421
C	-1.846246	-0.255759	0.323204
C	3.904118	-0.055167	-2.446074
C	0.761729	-2.711108	0.719101
C	-3.967079	0.861870	-0.349709
C	-3.690692	1.302824	-1.782166
H	2.485022	0.525567	1.966922
H	2.667713	-1.133822	1.454965
H	2.828146	1.326396	-0.343696
H	4.191596	0.425382	0.272220
H	3.488497	-1.585577	-0.994165
H	2.065598	-0.748558	-1.576627
H	-1.734982	1.801182	0.490016
H	4.954294	0.082571	-2.183188
H	3.519496	0.913769	-2.768506
H	3.865041	-0.727158	-3.303910
H	1.583656	-2.801031	0.008918
H	0.026617	-3.480082	0.496725
H	1.172017	-2.907050	1.710992
H	-3.525723	-1.189650	-0.113409
H	-5.013665	0.577169	-0.243489
H	-3.834958	1.698344	0.342960
H	-2.652659	1.605182	-1.921222
H	-3.896171	0.494681	-2.483699
H	-4.322403	2.149515	-2.051188

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	1.215615
N2	H22	1.009506
N2	C10	1.402541
N2	C11	1.351086
N3	C11	1.299025
N3	C9	1.358752
N4	C14	1.444020
N4	C11	1.354770
N4	H29	1.006453
C5	C6	1.532236
C5	H16	1.092675
C5	H17	1.092167
C5	C7	1.500414
C6	H18	1.092452
C6	H19	1.094665
C6	C8	1.522586
C7	C9	1.369755
C7	C10	1.439620
C8	H20	1.095071
C8	H21	1.093888
C8	C12	1.522140
C9	C13	1.500936
C12	H23	1.091307
C12	H24	1.091207
C12	H25	1.090404
C13	H26	1.089959
C13	H28	1.091136
C13	H27	1.086813
C14	C15	1.524061
C14	H31	1.094045
C14	H30	1.089807
C15	H32	1.090078
C15	H34	1.090100
C15	H33	1.089709

Total SCF energy

	Value	Units
Total Energy	-670.20146158	Eh
Nuclear Repulsion	1035.29163086	Eh
Electronic Energy	-1705.49309244	Eh
One Electron Energy	-2963.03262224	Eh
Two Electron Energy	1257.53952980	Eh
Potential Energy	-1337.40044439	Eh
Kinetic Energy	667.19898281	Eh
Virial Ratio	2.00450012
Dispersion correction	-0.013912125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.61337	-9.31797	-1.70460
y	-2.75264	2.28904	-0.46360
z	-10.56240	9.97252	-0.58988
μ [Debye]			4.73385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20146158	Eh
Final Single Point Energy	-670.2153737
Nuclear Repulsion	1035.29163086	Eh
Dispersion correction	-0.013912125	Eh

Report data

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