octhilinone_CONF158_gas

Title:	octhilinone_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380422
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_CONF158_gas
S	-2.787817	-0.238915	-1.424628
O	-1.627485	1.296945	1.813777
N	-2.207041	-0.188824	0.164886
C	1.925860	-1.741449	-0.354332
C	0.670903	-1.078358	0.201090
C	3.126652	-0.806053	-0.462538
C	-0.526660	-2.017992	0.212377
C	3.637156	-0.293533	0.880601
C	-1.778953	-1.403186	0.825199
C	4.931787	0.509468	0.785999
C	4.794759	1.810818	0.006547
C	-2.060558	1.079580	0.702879
C	-2.513601	2.043464	-0.300676
C	-2.908770	1.475278	-1.446736
H	1.702343	-2.147020	-1.346349
H	2.191581	-2.602824	0.268517
H	0.440310	-0.193995	-0.401276
H	0.847779	-0.711759	1.215788
H	2.863556	0.035186	-1.111487
H	3.940623	-1.334044	-0.970113
H	-0.287589	-2.917701	0.787629
H	-0.737817	-2.363229	-0.805573
H	3.797635	-1.149092	1.545002
H	2.872959	0.323168	1.363489
H	-1.597948	-1.125823	1.863718
H	-2.601336	-2.123188	0.823190
H	5.280674	0.735075	1.796988
H	5.710805	-0.110104	0.330686
H	5.725256	2.378955	0.019002
H	4.537038	1.636366	-1.038479
H	4.016526	2.445246	0.435000
H	-2.508342	3.104501	-0.106582
H	-3.280585	1.966521	-2.333187

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	1.718597
S1	N3	1.693034
O2	C12	1.211979
N3	C12	1.385548
N3	C9	1.447048
C4	H16	1.095680
C4	C6	1.525967
C4	H15	1.094781
C4	C5	1.524172
C5	H18	1.093294
C5	H17	1.094585
C5	C7	1.522234
C6	H19	1.094549
C6	H20	1.094968
C6	C8	1.525553
C7	H21	1.094324
C7	H22	1.095444
C7	C9	1.523737
C8	H23	1.095063
C8	C10	1.526378
C8	H24	1.094303
C9	H25	1.090053
C9	H26	1.093033
C10	H27	1.093032
C10	C11	1.523100
C10	H28	1.094554
C11	H31	1.091658
C11	H29	1.090302
C11	H30	1.090382
C12	C13	1.463367
C13	H32	1.078656
C13	C14	1.338823
C14	H33	1.079519

Total SCF energy

	Value	Units
Total Energy	-958.84529823	Eh
Nuclear Repulsion	1008.51819239	Eh
Electronic Energy	-1967.36349061	Eh
One Electron Energy	-3311.42511063	Eh
Two Electron Energy	1344.06162002	Eh
Potential Energy	-1914.38040943	Eh
Kinetic Energy	955.53511120	Eh
Virial Ratio	2.00346422
Dispersion correction	-0.013018123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.04569	-31.32280	-0.27711
y	-3.97130	3.47301	-0.49828
z	2.20826	-3.40504	-1.19678
μ [Debye]			3.36954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84529823	Eh
Final Single Point Energy	-958.85831635
Nuclear Repulsion	1008.51819239	Eh
Dispersion correction	-0.013018123	Eh

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