octhilinone_CONF134_gas

Title:	octhilinone_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380429
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_CONF134_gas
S	-1.583121	0.360200	1.181553
O	-1.841723	0.269427	-2.571438
N	-1.849078	-0.295207	-0.355763
C	1.289787	-1.253564	-0.121706
C	0.325708	-2.412937	0.114550
C	2.305031	-1.099588	1.003081
C	-0.812072	-2.508331	-0.904709
C	3.299807	0.038993	0.796942
C	-2.065212	-1.716378	-0.547438
C	2.672206	1.429475	0.806945
C	3.706519	2.539231	0.684985
C	-1.704681	0.588646	-1.409948
C	-1.371132	1.899285	-0.851489
C	-1.277017	1.899887	0.485396
H	0.737047	-0.321254	-0.245003
H	1.812984	-1.413704	-1.070733
H	-0.087519	-2.348169	1.128195
H	0.899859	-3.343618	0.098508
H	2.854924	-2.039014	1.121399
H	1.770876	-0.942906	1.947340
H	-1.129817	-3.549530	-1.008476
H	-0.463021	-2.200136	-1.892959
H	3.837012	-0.109711	-0.146390
H	4.059798	-0.008513	1.583612
H	-2.514094	-2.113916	0.365864
H	-2.809349	-1.823736	-1.337570
H	1.947046	1.522077	-0.005846
H	2.102450	1.557531	1.733603
H	4.271997	2.450764	-0.244199
H	3.241979	3.525860	0.692359
H	4.423153	2.506692	1.507604
H	-1.219138	2.761528	-1.481480
H	-1.044444	2.734072	1.129910

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	1.692227
S1	C14	1.717257
O2	C12	1.212328
N3	C12	1.383240
N3	C9	1.450235
C4	H15	1.090837
C4	C6	1.523015
C4	H16	1.095460
C4	C5	1.526241
C5	H17	1.096553
C5	C7	1.530533
C5	H18	1.093652
C6	C8	1.525922
C6	H19	1.094944
C6	H20	1.096128
C7	C9	1.524858
C7	H22	1.092455
C7	H21	1.093538
C8	C10	1.525589
C8	H23	1.095709
C8	H24	1.094848
C9	H25	1.092544
C9	H26	1.090676
C10	H28	1.095315
C10	C11	1.521919
C10	H27	1.093189
C11	H30	1.090545
C11	H29	1.091318
C11	H31	1.091478
C12	C13	1.463184
C13	C14	1.340194
C13	H32	1.078635
C14	H33	1.079515

Total SCF energy

	Value	Units
Total Energy	-958.84289313	Eh
Nuclear Repulsion	1063.58269997	Eh
Electronic Energy	-2022.42559310	Eh
One Electron Energy	-3421.38540053	Eh
Two Electron Energy	1398.95980743	Eh
Potential Energy	-1914.37187516	Eh
Kinetic Energy	955.52898202	Eh
Virial Ratio	2.00346814
Dispersion correction	-0.015647840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.86098	-21.62528	0.23570
y	-3.08497	3.10112	0.01615
z	3.86729	-2.53463	1.33266
μ [Debye]			3.44016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84289313	Eh
Final Single Point Energy	-958.85854097
Nuclear Repulsion	1063.58269997	Eh
Dispersion correction	-0.015647840	Eh

Report data

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