octhilinone_CONF33_gas

Title:	octhilinone_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380371
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_CONF33_gas
S	-1.366298	0.707067	1.172058
O	-2.214838	0.132992	-2.453807
N	-1.765282	-0.165394	-0.224098
C	2.031009	-2.261847	-0.533729
C	0.604127	-1.932989	-0.967838
C	2.558312	-1.413478	0.624047
C	-0.445268	-2.236575	0.095726
C	2.562998	0.085102	0.346983
C	-1.805151	-1.612691	-0.194268
C	3.126828	0.907441	1.498265
C	3.084041	2.403782	1.224398
C	-1.945955	0.596783	-1.367409
C	-1.750404	2.000696	-1.002152
C	-1.441376	2.179264	0.288028
H	2.694528	-2.133486	-1.393970
H	2.095731	-3.319918	-0.260867
H	0.362101	-2.492975	-1.874826
H	0.550252	-0.880998	-1.256167
H	3.577018	-1.738458	0.856910
H	1.977677	-1.607744	1.531800
H	-0.103158	-1.902630	1.080089
H	-0.580679	-3.318255	0.185319
H	1.545571	0.431792	0.141468
H	3.138880	0.286568	-0.563377
H	-2.541479	-1.938262	0.545236
H	-2.174412	-1.918788	-1.173188
H	2.560899	0.686924	2.408757
H	4.156549	0.598807	1.702290
H	3.665979	2.661686	0.338068
H	2.060386	2.740928	1.049578
H	3.483874	2.979569	2.059456
H	-1.847133	2.791159	-1.729657
H	-1.249869	3.110879	0.798767

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	1.693998
S1	C14	1.718869
O2	C12	1.211471
N3	C12	1.385899
N3	C9	1.448153
C4	C5	1.527282
C4	H15	1.093960
C4	H16	1.094604
C4	C6	1.529125
C5	C7	1.524652
C5	H17	1.093064
C5	H18	1.092118
C6	C8	1.523984
C6	H19	1.094349
C6	H20	1.094939
C7	H22	1.093798
C7	H21	1.094317
C7	C9	1.524011
C8	H23	1.094344
C8	H24	1.095894
C8	C10	1.523022
C9	H26	1.090107
C9	H25	1.093180
C10	H27	1.094486
C10	H28	1.094169
C10	C11	1.521798
C11	H29	1.091214
C11	H30	1.091833
C11	H31	1.090284
C12	C13	1.463771
C13	C14	1.338637
C13	H32	1.078634
C14	H33	1.079554

Total SCF energy

	Value	Units
Total Energy	-958.84452162	Eh
Nuclear Repulsion	1058.53823597	Eh
Electronic Energy	-2017.38275759	Eh
One Electron Energy	-3411.25799424	Eh
Two Electron Energy	1393.87523664	Eh
Potential Energy	-1914.37962302	Eh
Kinetic Energy	955.53510140	Eh
Virial Ratio	2.00346342
Dispersion correction	-0.015283871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.04031	-21.57847	0.46184
y	-4.84684	5.04469	0.19785
z	4.11569	-2.85741	1.25827
μ [Debye]			3.44382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84452162	Eh
Final Single Point Energy	-958.85980549
Nuclear Repulsion	1058.53823597	Eh
Dispersion correction	-0.015283871	Eh

Report data

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