ethirimol_CONF20_gas

Title:	ethirimol_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380650
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_CONF20_gas
O	0.976841	2.239682	-1.466389
N	-0.961909	1.559955	-0.535040
N	-1.305862	-0.581813	0.287194
N	-2.989782	0.980661	0.421120
C	2.261060	-0.291211	-1.021619
C	3.294184	0.366886	-0.097193
C	0.839706	0.007503	-0.643642
C	3.325066	-0.194010	1.321207
C	-0.021459	-0.877436	-0.054689
C	0.361109	1.337270	-0.933947
C	-1.737635	0.617795	0.053278
C	3.960376	-1.575420	1.419545
C	0.380013	-2.287324	0.266275
C	-3.940077	0.010342	0.926165
C	-4.578804	-0.847165	-0.155290
H	2.426545	-1.369643	-1.054279
H	2.435708	0.070321	-2.037721
H	4.285782	0.255687	-0.547593
H	3.098200	1.439684	-0.068555
H	3.883216	0.493450	1.961926
H	2.309558	-0.216868	1.728918
H	-1.302581	2.497863	-0.691299
H	5.001907	-1.549495	1.094612
H	3.448091	-2.311865	0.798374
H	3.945941	-1.950168	2.443556
H	-0.482449	-2.845272	0.621368
H	1.145453	-2.312632	1.042781
H	0.789372	-2.799890	-0.604583
H	-3.371084	1.819007	0.017913
H	-3.420538	-0.619611	1.645504
H	-4.701558	0.564089	1.477097
H	-3.822294	-1.429488	-0.678672
H	-5.294699	-1.542233	0.284194
H	-5.114064	-0.239011	-0.885763

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	1.215306
N2	C11	1.354819
N2	C10	1.399676
N2	H22	1.010023
N3	C9	1.361605
N3	C11	1.296227
N4	C11	1.354567
N4	C14	1.449017
N4	H29	1.005381
C5	H16	1.091544
C5	H17	1.092552
C5	C7	1.500781
C5	C6	1.534601
C6	C8	1.525587
C6	H18	1.094757
C6	H19	1.090929
C7	C10	1.442779
C7	C9	1.368060
C8	H20	1.093002
C8	H21	1.094535
C8	C12	1.523674
C9	C13	1.500660
C12	H23	1.091348
C12	H25	1.090524
C12	H24	1.091165
C13	H28	1.090272
C13	H26	1.086848
C13	H27	1.090642
C14	H31	1.090878
C14	H30	1.088214
C14	C15	1.520801
C15	H34	1.090846
C15	H33	1.090308
C15	H32	1.088731

Total SCF energy

	Value	Units
Total Energy	-670.20100385	Eh
Nuclear Repulsion	1038.33096494	Eh
Electronic Energy	-1708.53196879	Eh
One Electron Energy	-2969.27650221	Eh
Two Electron Energy	1260.74453342	Eh
Potential Energy	-1337.40399056	Eh
Kinetic Energy	667.20298671	Eh
Virial Ratio	2.00449341
Dispersion correction	-0.014341390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.17191	-6.83323	-1.66133
y	-11.79434	11.59727	-0.19707
z	6.24685	-5.74203	0.50483
μ [Debye]			4.44175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.20100385	Eh
Final Single Point Energy	-670.21534524
Nuclear Repulsion	1038.33096494	Eh
Dispersion correction	-0.014341390	Eh

Report data

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