octhilinone_CONF372_gas

Title:	octhilinone_CONF372_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380359
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_CONF372_gas
S	-1.613051	0.613659	0.993896
O	-2.335843	-0.230660	-2.600819
N	-2.014486	-0.346351	-0.340042
C	1.203999	-1.084263	-0.344693
C	0.349717	-2.198835	0.254239
C	2.263188	-0.566156	0.617278
C	-0.881626	-2.566567	-0.577745
C	3.148908	0.508103	-0.002475
C	-2.143607	-1.786141	-0.227073
C	4.189233	1.094820	0.947598
C	3.592558	1.897669	2.096238
C	-2.081137	0.319078	-1.550653
C	-1.791185	1.731229	-1.300543
C	-1.529652	2.001273	-0.014246
H	0.580321	-0.245370	-0.662224
H	1.679606	-1.455851	-1.258511
H	0.043700	-1.925679	1.271024
H	0.979869	-3.084099	0.374978
H	2.888541	-1.396008	0.965756
H	1.758871	-0.173394	1.505645
H	-1.125720	-3.623006	-0.437127
H	-0.670138	-2.445545	-1.642717
H	2.518596	1.316427	-0.389879
H	3.658312	0.084899	-0.873531
H	-2.457109	-2.016210	0.793912
H	-2.961021	-2.086227	-0.883765
H	4.812917	0.289319	1.347332
H	4.863137	1.739758	0.377655
H	4.372004	2.350409	2.709508
H	2.959521	2.704995	1.722292
H	2.981809	1.280666	2.755754
H	-1.793333	2.459391	-2.096277
H	-1.291564	2.958778	0.423956

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	1.691792
S1	C14	1.717201
O2	C12	1.212409
N3	C12	1.383046
N3	C9	1.449976
C4	H15	1.092493
C4	C6	1.521744
C4	H16	1.095145
C4	C5	1.526692
C5	H17	1.096409
C5	C7	1.530892
C5	H18	1.093326
C6	C8	1.524016
C6	H19	1.095973
C6	H20	1.094438
C7	C9	1.524674
C7	H22	1.092492
C7	H21	1.093352
C8	C10	1.526156
C8	H23	1.095793
C8	H24	1.094227
C9	H25	1.092532
C9	H26	1.090624
C10	H28	1.093127
C10	C11	1.523142
C10	H27	1.094350
C11	H30	1.091946
C11	H29	1.090234
C11	H31	1.090261
C12	C13	1.463146
C13	C14	1.340106
C13	H32	1.078618
C14	H33	1.079594

Total SCF energy

	Value	Units
Total Energy	-958.84251111	Eh
Nuclear Repulsion	1047.95335442	Eh
Electronic Energy	-2006.79586553	Eh
One Electron Energy	-3390.12811290	Eh
Two Electron Energy	1383.33224737	Eh
Potential Energy	-1914.37702407	Eh
Kinetic Energy	955.53451296	Eh
Virial Ratio	2.00346193
Dispersion correction	-0.014672139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.78117	-23.34902	0.43215
y	-3.09077	3.39301	0.30224
z	6.37219	-5.12322	1.24897
μ [Debye]			3.44602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84251111	Eh
Final Single Point Energy	-958.85718325
Nuclear Repulsion	1047.95335442	Eh
Dispersion correction	-0.014672139	Eh

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