octhilinone_CONF488_gas

Title:	octhilinone_CONF488_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380329
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_CONF488_gas
S	-3.530313	-0.656816	0.017191
O	-1.385336	2.413206	-0.379688
N	-2.149995	0.315760	0.138160
C	2.189277	-0.729073	0.434020
C	1.086331	-1.738190	0.132255
C	3.489707	-1.396818	0.864011
C	-0.201840	-1.120433	-0.402797
C	4.582705	-0.419307	1.288984
C	-0.900724	-0.231971	0.619042
C	5.022721	0.574560	0.216016
C	5.568995	-0.081730	-1.044439
C	-2.284890	1.601443	-0.357562
C	-3.664898	1.757414	-0.820136
C	-4.402911	0.648905	-0.679893
H	1.869560	-0.037389	1.220327
H	2.356940	-0.113292	-0.455180
H	0.867228	-2.322626	1.033015
H	1.457084	-2.457547	-0.603713
H	3.852223	-2.039295	0.055238
H	3.283125	-2.070386	1.701831
H	-0.882799	-1.918739	-0.712672
H	0.010223	-0.529631	-1.298120
H	5.455389	-0.990704	1.620574
H	4.237807	0.137098	2.166135
H	-0.280957	0.625867	0.877946
H	-1.085674	-0.784558	1.544975
H	4.192577	1.236145	-0.046236
H	5.790522	1.224665	0.643200
H	6.394947	-0.757230	-0.813353
H	4.807291	-0.663428	-1.565647
H	5.941102	0.663569	-1.747628
H	-4.020324	2.687252	-1.235299
H	-5.439697	0.510039	-0.946280

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	1.692872
S1	C14	1.718214
O2	C12	1.211877
N3	C12	1.384528
N3	C9	1.446352
C4	H16	1.094520
C4	C6	1.523776
C4	H15	1.094954
C4	C5	1.525080
C5	H18	1.093884
C5	H17	1.095874
C5	C7	1.525545
C6	C8	1.526687
C6	H20	1.094675
C6	H19	1.094673
C7	H22	1.093445
C7	H21	1.094084
C7	C9	1.523797
C8	H23	1.094543
C8	C10	1.527300
C8	H24	1.094502
C9	H26	1.094034
C9	H25	1.089508
C10	H28	1.092996
C10	C11	1.522458
C10	H27	1.093439
C11	H31	1.090142
C11	H30	1.090974
C11	H29	1.091741
C12	C13	1.463805
C13	C14	1.339076
C13	H32	1.078558
C14	H33	1.079431

Total SCF energy

	Value	Units
Total Energy	-958.84431461	Eh
Nuclear Repulsion	983.18802748	Eh
Electronic Energy	-1942.03234209	Eh
One Electron Energy	-3260.67212136	Eh
Two Electron Energy	1318.63977927	Eh
Potential Energy	-1914.37786772	Eh
Kinetic Energy	955.53355311	Eh
Virial Ratio	2.00346483
Dispersion correction	-0.012443786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.51192	-37.19731	-0.68539
y	-7.13053	6.01698	-1.11354
z	1.27304	-1.21097	0.06207
μ [Debye]			3.32731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84431461	Eh
Final Single Point Energy	-958.85675839
Nuclear Repulsion	983.18802748	Eh
Dispersion correction	-0.012443786	Eh

Report data

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