octhilinone_CONF382_gas

Title:	octhilinone_CONF382_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380354
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_CONF382_gas
S	-2.939434	-0.741111	-0.931973
O	-1.443450	1.970565	1.215056
N	-1.939272	-0.051505	0.248099
C	1.702073	0.429188	0.136150
C	0.894887	-0.571920	-0.689359
C	2.652798	-0.193776	1.157094
C	0.043683	-1.543073	0.121811
C	3.668826	-1.178096	0.580007
C	-1.016814	-0.880692	0.994720
C	4.563418	-0.611130	-0.520076
C	5.397225	0.583589	-0.078213
C	-2.079973	1.315343	0.417032
C	-3.105134	1.777793	-0.518839
C	-3.623404	0.797753	-1.269597
H	1.026778	1.114128	0.654009
H	2.270020	1.058758	-0.555087
H	1.567458	-1.157541	-1.322697
H	0.251404	-0.021999	-1.381958
H	2.077886	-0.703247	1.937010
H	3.176834	0.612445	1.677572
H	0.674657	-2.149241	0.777939
H	-0.434631	-2.255192	-0.558276
H	3.149466	-2.060527	0.192997
H	4.300327	-1.545135	1.395277
H	-0.563937	-0.223736	1.736880
H	-1.577650	-1.640947	1.545503
H	5.229034	-1.404603	-0.869790
H	3.958314	-0.331752	-1.387513
H	6.078628	0.903142	-0.866963
H	4.775696	1.442181	0.178824
H	6.000555	0.341791	0.798974
H	-3.392069	2.816098	-0.572860
H	-4.386648	0.882139	-2.028222

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	1.693650
S1	C14	1.717529
O2	C12	1.212980
N3	C12	1.384416
N3	C9	1.447730
C4	H15	1.092403
C4	C6	1.527838
C4	H16	1.093952
C4	C5	1.528146
C5	C7	1.525019
C5	H18	1.093699
C5	H17	1.093810
C6	H20	1.093391
C6	C8	1.527818
C6	H19	1.094693
C7	H21	1.093651
C7	H22	1.094722
C7	C9	1.524917
C8	H23	1.094621
C8	H24	1.094612
C8	C10	1.527065
C9	H25	1.089720
C9	H26	1.093566
C10	H27	1.093135
C10	H28	1.093915
C10	C11	1.522442
C11	H29	1.090207
C11	H30	1.090663
C11	H31	1.091756
C12	C13	1.463103
C13	H32	1.078576
C13	C14	1.338925
C14	H33	1.079432

Total SCF energy

	Value	Units
Total Energy	-958.84335485	Eh
Nuclear Repulsion	1031.16603190	Eh
Electronic Energy	-1990.00938675	Eh
One Electron Energy	-3356.69551600	Eh
Two Electron Energy	1366.68612925	Eh
Potential Energy	-1914.37205029	Eh
Kinetic Energy	955.52869544	Eh
Virial Ratio	2.00346893
Dispersion correction	-0.014807633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.18613	-32.69166	-0.50553
y	-4.15486	3.24871	-0.90615
z	1.45045	-2.31208	-0.86163
μ [Debye]			3.42819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84335485	Eh
Final Single Point Energy	-958.85816249
Nuclear Repulsion	1031.1660319	Eh
Dispersion correction	-0.014807633	Eh

Report data

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