octhilinone_CONF6_gas

Title:	octhilinone_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380302
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF6_gas
S	-2.671950	0.178882	-1.236767
O	-0.738306	0.607770	1.969180
N	-1.878075	-0.283481	0.185910
C	1.465846	-1.831961	0.529709
C	0.576746	-1.771603	-0.707855
C	2.829994	-1.174720	0.339930
C	-0.796157	-2.406762	-0.519289
C	2.767367	0.335189	0.133887
C	-1.687821	-1.686388	0.489033
C	4.144657	0.984721	0.087376
C	4.082744	2.487634	-0.143118
C	-1.355974	0.757139	0.935481
C	-1.686153	2.008570	0.254085
C	-2.366162	1.832445	-0.885719
H	1.609413	-2.881600	0.806973
H	0.968674	-1.354983	1.378174
H	1.083061	-2.278657	-1.534880
H	0.447841	-0.735821	-1.033759
H	3.352286	-1.639367	-0.503988
H	3.442598	-1.383233	1.222457
H	-0.688436	-3.442020	-0.181518
H	-1.308441	-2.460457	-1.484969
H	2.173916	0.784185	0.937527
H	2.237575	0.568049	-0.795362
H	-1.256688	-1.716382	1.488736
H	-2.662324	-2.177974	0.549626
H	4.674241	0.780064	1.022826
H	4.740357	0.517377	-0.703012
H	5.077871	2.932698	-0.165989
H	3.596025	2.722779	-1.091281
H	3.517013	2.984775	0.646439
H	-1.390353	2.964465	0.656620
H	-2.722469	2.591476	-1.565447

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N3	1.693525
S1	C14	1.717851
O2	C12	1.213408
N3	C12	1.384679
N3	C9	1.447836
C4	H16	1.092969
C4	C6	1.526067
C4	H15	1.095093
C4	C5	1.525027
C5	H18	1.093469
C5	C7	1.524417
C5	H17	1.094271
C6	H20	1.094356
C6	H19	1.095848
C6	C8	1.525189
C7	H21	1.094282
C7	H22	1.094466
C7	C9	1.526668
C8	H24	1.094718
C8	C10	1.523477
C8	H23	1.095271
C9	H25	1.089120
C9	H26	1.093153
C10	H27	1.094262
C10	C11	1.521745
C10	H28	1.094524
C11	H29	1.090359
C11	H30	1.091422
C11	H31	1.091147
C12	C13	1.462668
C13	H32	1.078549
C13	C14	1.338875
C14	H33	1.079404

Total SCF energy

	Value	Units
Total Energy	-958.84622933	Eh
Nuclear Repulsion	1042.40399674	Eh
Electronic Energy	-2001.25022607	Eh
One Electron Energy	-3379.32543923	Eh
Two Electron Energy	1378.07521317	Eh
Potential Energy	-1914.37880830	Eh
Kinetic Energy	955.53257897	Eh
Virial Ratio	2.00346786
Dispersion correction	-0.014432437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.35959	-26.00740	-0.64781
y	-3.24379	3.13888	-0.10491
z	-0.28594	-0.87644	-1.16238
μ [Debye]			3.39290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84622933	Eh
Final Single Point Energy	-958.86066176
Nuclear Repulsion	1042.40399674	Eh
Dispersion correction	-0.014432437	Eh

Report data

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