octhilinone_CONF340_gas

Title:	octhilinone_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380367
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_CONF340_gas
S	-3.410961	-0.964503	-0.057587
O	-2.171921	2.446113	-1.057855
N	-2.326617	0.201778	-0.630267
C	2.187907	-0.549599	1.424558
C	1.351174	-0.487998	0.151836
C	3.653904	-0.905192	1.193506
C	-0.114176	-0.178834	0.428258
C	4.430763	0.147362	0.408835
C	-0.935279	-0.124927	-0.852685
C	5.930476	-0.123517	0.325458
C	6.289519	-1.384886	-0.448795
C	-2.830260	1.488760	-0.713437
C	-4.238688	1.442606	-0.319430
C	-4.649381	0.222415	0.048491
H	1.745754	-1.287106	2.101603
H	2.125002	0.412132	1.944879
H	1.433829	-1.442764	-0.380010
H	1.752791	0.271488	-0.525365
H	3.710005	-1.872885	0.685159
H	4.138176	-1.047432	2.165093
H	-0.200009	0.782317	0.941719
H	-0.531302	-0.932504	1.104029
H	4.271778	1.123615	0.878253
H	4.029723	0.233274	-0.606037
H	-0.875024	-1.074508	-1.391420
H	-0.544547	0.644054	-1.519867
H	6.417280	0.734175	-0.145807
H	6.343822	-0.184752	1.336978
H	7.370040	-1.500963	-0.535564
H	5.906294	-2.284762	0.033021
H	5.880660	-1.354868	-1.460524
H	-4.856468	2.326627	-0.326494
H	-5.633406	-0.070247	0.381871

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	1.692328
S1	C14	1.718636
O2	C12	1.211841
N3	C12	1.384520
N3	C9	1.446384
C4	H15	1.094443
C4	C6	1.526099
C4	H16	1.095271
C4	C5	1.524381
C5	C7	1.522906
C5	H17	1.096025
C5	H18	1.093945
C6	H19	1.094529
C6	H20	1.094867
C6	C8	1.525480
C7	H22	1.094842
C7	C9	1.522475
C7	H21	1.093079
C8	C10	1.526259
C8	H23	1.094851
C8	H24	1.094614
C9	H25	1.093421
C9	H26	1.090475
C10	H28	1.094430
C10	H27	1.093025
C10	C11	1.522968
C11	H29	1.090196
C11	H31	1.091633
C11	H30	1.090314
C12	C13	1.463230
C13	H32	1.078515
C13	C14	1.338992
C14	H33	1.079397

Total SCF energy

	Value	Units
Total Energy	-958.84540699	Eh
Nuclear Repulsion	966.14364414	Eh
Electronic Energy	-1924.98905113	Eh
One Electron Energy	-3226.52533900	Eh
Two Electron Energy	1301.53628787	Eh
Potential Energy	-1914.38274871	Eh
Kinetic Energy	955.53734172	Eh
Virial Ratio	2.00346199
Dispersion correction	-0.011888068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.98143	-40.33140	-0.34997
y	-5.97396	4.78084	-1.19312
z	4.63377	-4.13168	0.50209
μ [Debye]			3.40838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84540699	Eh
Final Single Point Energy	-958.85729506
Nuclear Repulsion	966.14364414	Eh
Dispersion correction	-0.011888068	Eh

Report data

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