octhilinone_CONF49_gas

Title:	octhilinone_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380328
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_CONF49_gas
S	-3.107408	-0.170982	0.681891
O	-0.296987	1.403208	-1.273711
N	-1.811140	-0.087817	-0.404717
C	1.604233	-1.362828	0.062016
C	0.349516	-1.808109	0.804300
C	2.695922	-0.884185	1.011251
C	-0.767467	-2.322752	-0.096153
C	3.985048	-0.455037	0.315369
C	-1.333076	-1.285940	-1.062369
C	3.842799	0.710064	-0.663009
C	3.279395	1.978033	-0.036488
C	-1.242276	1.165591	-0.550415
C	-1.979977	2.094268	0.305481
C	-2.970038	1.512994	0.994344
H	1.355830	-0.562657	-0.638476
H	1.985320	-2.194602	-0.542216
H	-0.025735	-0.980645	1.415016
H	0.611860	-2.599952	1.512283
H	2.930838	-1.683732	1.721362
H	2.308604	-0.057827	1.615542
H	-1.576265	-2.726021	0.521422
H	-0.405609	-3.163650	-0.695521
H	4.407606	-1.314878	-0.214578
H	4.720199	-0.183672	1.079852
H	-2.144087	-1.723204	-1.650933
H	-0.575276	-0.951490	-1.769748
H	4.828337	0.922759	-1.085913
H	3.215533	0.419529	-1.509401
H	3.847624	2.269641	0.849438
H	3.313667	2.809806	-0.740059
H	2.236427	1.857569	0.256009
H	-1.722102	3.140456	0.354616
H	-3.652475	1.978028	1.689477

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	C14	1.718218
S1	N3	1.693501
O2	C12	1.213750
N3	C12	1.384148
N3	C9	1.447947
C4	H16	1.096436
C4	H15	1.092093
C4	C6	1.523788
C4	C5	1.524328
C5	H18	1.094111
C5	C7	1.524245
C5	H17	1.094753
C6	H20	1.094555
C6	C8	1.526521
C6	H19	1.094860
C7	H21	1.094614
C7	C9	1.525931
C7	H22	1.094209
C8	H24	1.094769
C8	H23	1.094863
C8	C10	1.528044
C9	H26	1.089267
C9	H25	1.093319
C10	C11	1.522399
C10	H27	1.093331
C10	H28	1.092819
C11	H29	1.092147
C11	H31	1.089885
C11	H30	1.089969
C12	C13	1.462601
C13	C14	1.338892
C13	H32	1.078621
C14	H33	1.079438

Total SCF energy

	Value	Units
Total Energy	-958.84539772	Eh
Nuclear Repulsion	1047.29188594	Eh
Electronic Energy	-2006.13728366	Eh
One Electron Energy	-3389.18283588	Eh
Two Electron Energy	1383.04555222	Eh
Potential Energy	-1914.37508602	Eh
Kinetic Energy	955.52968830	Eh
Virial Ratio	2.00347002
Dispersion correction	-0.014892587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.33762	-26.38728	-1.04966
y	-4.68102	4.17082	-0.51020
z	1.07268	-0.33616	0.73652
μ [Debye]			3.50782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84539772	Eh
Final Single Point Energy	-958.86029031
Nuclear Repulsion	1047.29188594	Eh
Dispersion correction	-0.014892587	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License