octhilinone_CONF52_gas

Title:	octhilinone_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380321
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_CONF52_gas
S	-1.241298	1.403208	-0.389023
O	-3.910993	-1.243393	-0.547270
N	-1.954104	-0.082995	-0.771924
C	1.613035	-0.994449	-0.099982
C	0.364843	-1.629457	0.501333
C	2.587763	-0.487496	0.954583
C	-0.625449	-2.171868	-0.523326
C	3.829349	0.163801	0.360164
C	-1.221959	-1.128449	-1.460433
C	4.811885	0.665875	1.410361
C	6.042344	1.323464	0.802705
C	-3.265419	-0.234091	-0.360217
C	-3.674538	1.007407	0.296378
C	-2.704476	1.930206	0.341257
H	1.341516	-0.156809	-0.752004
H	2.117402	-1.721798	-0.745974
H	-0.134545	-0.908522	1.156020
H	0.668268	-2.453462	1.153808
H	2.885960	-1.317568	1.604081
H	2.073597	0.231020	1.602112
H	-1.445256	-2.680273	-0.012165
H	-0.134791	-2.928234	-1.144149
H	3.528529	0.998947	-0.282221
H	4.336692	-0.550817	-0.297268
H	-1.921424	-1.608765	-2.145450
H	-0.452873	-0.659401	-2.076804
H	4.304707	1.375442	2.071076
H	5.119223	-0.169207	2.047042
H	6.585149	0.628531	0.159706
H	5.769583	2.186547	0.193076
H	6.734551	1.669297	1.570606
H	-4.668739	1.135911	0.694591
H	-2.753580	2.919436	0.770673

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	1.692189
S1	C14	1.718117
O2	C12	1.212619
N3	C12	1.382707
N3	C9	1.450191
C4	H16	1.095777
C4	H15	1.095671
C4	C6	1.522893
C4	C5	1.524073
C5	H18	1.093972
C5	C7	1.524734
C5	H17	1.094418
C6	H20	1.095411
C6	C8	1.522845
C6	H19	1.095349
C7	H21	1.091716
C7	C9	1.524046
C7	H22	1.094649
C8	H24	1.095579
C8	H23	1.095728
C8	C10	1.523276
C9	H26	1.091518
C9	H25	1.090506
C10	C11	1.521742
C10	H27	1.094193
C10	H28	1.094158
C11	H31	1.090148
C11	H30	1.091310
C11	H29	1.091337
C12	C13	1.462810
C13	H32	1.078667
C13	C14	1.339624
C14	H33	1.079530

Total SCF energy

	Value	Units
Total Energy	-958.84617837	Eh
Nuclear Repulsion	1006.24772391	Eh
Electronic Energy	-1965.09390227	Eh
One Electron Energy	-3306.65041249	Eh
Two Electron Energy	1341.55651021	Eh
Potential Energy	-1914.38392694	Eh
Kinetic Energy	955.53774857	Eh
Virial Ratio	2.00346237
Dispersion correction	-0.013040648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.01754	-30.99047	1.02707
y	-3.92249	4.86397	0.94148
z	5.19902	-5.00130	0.19772
μ [Debye]			3.57695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84617837	Eh
Final Single Point Energy	-958.85921902
Nuclear Repulsion	1006.24772391	Eh
Dispersion correction	-0.013040648	Eh

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