ethirimol_CONF8_gas

Title:	ethirimol_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380641
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_CONF8_gas
O	1.110519	2.019461	-1.581271
N	-0.938334	1.370790	-0.893234
N	-1.416023	-0.768410	-0.131101
N	-3.089752	0.806775	-0.249995
C	2.272037	-0.557755	-1.053453
C	3.223609	0.028498	-0.005489
C	0.828450	-0.220943	-0.821656
C	3.026032	-0.530612	1.396722
C	-0.112472	-1.094433	-0.349648
C	0.418351	1.125493	-1.135778
C	-1.795245	0.439721	-0.408976
C	3.970193	0.094376	2.413836
C	0.221778	-2.520818	-0.023239
C	-4.049052	-0.069251	0.391640
C	-3.927613	-0.112137	1.906908
H	2.405516	-1.641046	-1.092827
H	2.567048	-0.179114	-2.034962
H	4.252243	-0.165145	-0.325862
H	3.113438	1.115325	0.009590
H	1.991525	-0.370212	1.714253
H	3.176077	-1.615272	1.380459
H	-1.258195	2.294627	-1.146783
H	3.819865	1.173184	2.478558
H	5.013729	-0.073262	2.141826
H	3.819737	-0.319842	3.411179
H	0.591706	-3.053357	-0.900621
H	-0.664328	-3.034750	0.340021
H	0.996796	-2.585607	0.740591
H	-3.296396	1.790583	-0.233436
H	-5.042001	0.271780	0.095571
H	-3.918343	-1.066876	-0.022928
H	-4.071549	0.874458	2.349333
H	-4.680726	-0.777244	2.330276
H	-2.947449	-0.483148	2.201498

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	1.215212
N2	C10	1.399854
N2	H22	1.009987
N2	C11	1.354877
N3	C9	1.361359
N3	C11	1.296381
N4	C14	1.448922
N4	H29	1.005412
N4	C11	1.354899
C5	H17	1.092593
C5	H16	1.092193
C5	C7	1.500372
C5	C6	1.532126
C6	H19	1.092501
C6	H18	1.094634
C6	C8	1.522444
C7	C9	1.367885
C7	C10	1.442132
C8	H21	1.095110
C8	H20	1.093965
C8	C12	1.522029
C9	C13	1.500946
C12	H24	1.091357
C12	H23	1.091153
C12	H25	1.090370
C13	H26	1.090983
C13	H27	1.086861
C13	H28	1.090086
C14	H30	1.090828
C14	C15	1.520731
C14	H31	1.088213
C15	H34	1.088648
C15	H33	1.090315
C15	H32	1.090792

Total SCF energy

	Value	Units
Total Energy	-670.20240177	Eh
Nuclear Repulsion	1034.55969628	Eh
Electronic Energy	-1704.76209805	Eh
One Electron Energy	-2961.74660693	Eh
Two Electron Energy	1256.98450889	Eh
Potential Energy	-1337.40897322	Eh
Kinetic Energy	667.20657146	Eh
Virial Ratio	2.00449011
Dispersion correction	-0.013795333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80076	-7.44747	-1.64671
y	-7.58574	7.45787	-0.12786
z	12.73246	-12.14576	0.58671
μ [Debye]			4.45521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20240177	Eh
Final Single Point Energy	-670.2161971
Nuclear Repulsion	1034.55969628	Eh
Dispersion correction	-0.013795333	Eh

Report data

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