octhilinone_CONF31_gas

Title:	octhilinone_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380377
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_CONF31_gas
S	-3.188868	-0.521955	0.016221
O	-0.373711	1.884189	-0.681985
N	-1.660139	-0.008759	-0.500542
C	1.468454	-0.682668	1.161856
C	0.226452	-1.564328	1.270346
C	2.665735	-1.362456	0.506419
C	-0.337309	-2.064685	-0.056500
C	3.899479	-0.467776	0.415627
C	-0.716362	-0.964130	-1.040978
C	3.764652	0.672233	-0.588880
C	5.008189	1.547154	-0.651268
C	-1.413827	1.346662	-0.363497
C	-2.607811	1.961057	0.216860
C	-3.594996	1.088426	0.455176
H	1.755351	-0.372483	2.171531
H	1.222184	0.241328	0.634542
H	-0.552835	-1.014164	1.805424
H	0.453579	-2.435994	1.891572
H	2.408182	-1.702048	-0.502806
H	2.912968	-2.267096	1.071628
H	-1.208035	-2.698022	0.141681
H	0.382823	-2.715412	-0.559176
H	4.765482	-1.078039	0.140031
H	4.125804	-0.058380	1.406537
H	-1.126935	-1.404454	-1.954059
H	0.156362	-0.382243	-1.336747
H	3.565703	0.251151	-1.579613
H	2.897200	1.292510	-0.349762
H	5.891372	0.965422	-0.921555
H	4.899792	2.343365	-1.387858
H	5.209316	2.017663	0.312616
H	-2.655143	3.019247	0.420235
H	-4.567552	1.291097	0.877317

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	1.693348
S1	C14	1.717832
O2	C12	1.213347
N3	C12	1.384419
N3	C9	1.447591
C4	H16	1.092006
C4	H15	1.094517
C4	C6	1.524858
C4	C5	1.526979
C5	H18	1.094217
C5	H17	1.093745
C5	C7	1.526009
C6	H20	1.094970
C6	C8	1.526702
C6	H19	1.095532
C7	H22	1.093032
C7	C9	1.524500
C7	H21	1.094785
C8	H23	1.094685
C8	H24	1.095779
C8	C10	1.525396
C9	H26	1.089825
C9	H25	1.093697
C10	C11	1.521763
C10	H28	1.092883
C10	H27	1.094734
C11	H31	1.091285
C11	H30	1.090076
C11	H29	1.091549
C12	C13	1.462837
C13	C14	1.338960
C13	H32	1.078595
C14	H33	1.079418

Total SCF energy

	Value	Units
Total Energy	-958.84518072	Eh
Nuclear Repulsion	1034.00938405	Eh
Electronic Energy	-1992.85456477	Eh
One Electron Energy	-3362.52159444	Eh
Two Electron Energy	1369.66702967	Eh
Potential Energy	-1914.37567808	Eh
Kinetic Energy	955.53049736	Eh
Virial Ratio	2.00346895
Dispersion correction	-0.014351324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.74581	-29.82564	-1.07983
y	-4.59420	3.79907	-0.79513
z	2.05918	-1.70822	0.35096
μ [Debye]			3.52332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84518072	Eh
Final Single Point Energy	-958.85953205
Nuclear Repulsion	1034.00938405	Eh
Dispersion correction	-0.014351324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License