octhilinone_CONF559_gas

Title:	octhilinone_CONF559_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380310
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_CONF559_gas
S	-2.208362	1.380402	0.819743
O	-2.808786	-1.309409	-1.741521
N	-2.022785	-0.108571	0.037657
C	2.298591	0.164857	-1.064421
C	1.044889	0.160297	-0.192864
C	3.289737	-0.966220	-0.792829
C	0.227473	-1.119505	-0.305843
C	3.770307	-1.080158	0.651413
C	-1.068618	-1.101816	0.492934
C	4.475149	0.162194	1.182798
C	5.022177	-0.033953	2.589503
C	-2.827417	-0.299533	-1.070056
C	-3.653307	0.896496	-1.235578
C	-3.418428	1.837087	-0.311111
H	2.800900	1.129128	-0.948882
H	1.996361	0.115789	-2.114888
H	0.428409	1.015457	-0.483231
H	1.315250	0.331426	0.855456
H	4.157513	-0.827225	-1.445049
H	2.849070	-1.920514	-1.094949
H	0.810461	-1.972354	0.053916
H	-0.006378	-1.330468	-1.352275
H	4.454011	-1.931950	0.722527
H	2.930518	-1.326281	1.310640
H	-0.865452	-0.920607	1.551143
H	-1.559144	-2.073837	0.425946
H	5.291378	0.432624	0.505624
H	3.788645	1.013509	1.180076
H	5.746944	-0.849034	2.622265
H	5.519645	0.863745	2.957067
H	4.224462	-0.278900	3.292994
H	-4.372756	0.981452	-2.034608
H	-3.891582	2.802769	-0.216766

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	1.692081
S1	C14	1.718037
O2	C12	1.212873
N3	C12	1.382363
N3	C9	1.450602
C4	H15	1.093381
C4	H16	1.094181
C4	C6	1.528224
C4	C5	1.526893
C5	H18	1.096063
C5	H17	1.093462
C5	C7	1.522769
C6	C8	1.526357
C6	H20	1.093682
C6	H19	1.094416
C7	H21	1.093916
C7	H22	1.092800
C7	C9	1.522567
C8	H23	1.094558
C8	H24	1.095629
C8	C10	1.524011
C9	H25	1.092666
C9	H26	1.090838
C10	C11	1.522016
C10	H27	1.094498
C10	H28	1.093633
C11	H30	1.090156
C11	H31	1.091443
C11	H29	1.091200
C12	C13	1.462866
C13	C14	1.339597
C13	H32	1.078551
C14	H33	1.079499

Total SCF energy

	Value	Units
Total Energy	-958.84384313	Eh
Nuclear Repulsion	1009.14644845	Eh
Electronic Energy	-1967.99029158	Eh
One Electron Energy	-3312.52227949	Eh
Two Electron Energy	1344.53198791	Eh
Potential Energy	-1914.37671945	Eh
Kinetic Energy	955.53287632	Eh
Virial Ratio	2.00346505
Dispersion correction	-0.013532567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.27215	-32.96100	0.31116
y	-4.54726	5.59458	1.04732
z	5.03706	-4.21639	0.82067
μ [Debye]			3.47325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84384313	Eh
Final Single Point Energy	-958.8573757
Nuclear Repulsion	1009.14644845	Eh
Dispersion correction	-0.013532567	Eh

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