octhilinone_CONF87_gas

Title:	octhilinone_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380284
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_CONF87_gas
S	-1.762918	0.417546	-1.643147
O	-1.858641	0.213509	2.117538
N	-1.861659	-0.309185	-0.116482
C	1.171418	-1.083491	0.198509
C	0.517311	-2.460710	0.139118
C	2.631916	-1.150880	0.631749
C	-0.814719	-2.533411	-0.602294
C	3.252493	0.213629	0.917126
C	-1.973398	-1.748181	0.004098
C	3.271241	1.162446	-0.275930
C	3.969894	2.478157	0.036509
C	-1.809271	0.562812	0.957486
C	-1.670418	1.918947	0.425842
C	-1.634303	1.966163	-0.911636
H	0.633029	-0.444506	0.901184
H	1.096282	-0.601864	-0.781186
H	0.387276	-2.843363	1.156431
H	1.204005	-3.156097	-0.354667
H	3.217601	-1.669035	-0.135752
H	2.708604	-1.766164	1.533884
H	-1.135235	-3.578423	-0.638586
H	-0.670834	-2.238417	-1.647568
H	4.277760	0.070943	1.273203
H	2.711756	0.687156	1.743818
H	-2.056373	-1.949466	1.072648
H	-2.912998	-2.069610	-0.454386
H	3.767404	0.673931	-1.120818
H	2.248960	1.369403	-0.603688
H	5.007434	2.316508	0.333766
H	3.975424	3.146006	-0.825384
H	3.474301	3.002402	0.855393
H	-1.602765	2.776395	1.076650
H	-1.537963	2.840162	-1.537764

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	1.693692
S1	C14	1.717517
O2	C12	1.212506
N3	C12	1.384388
N3	C9	1.448356
C4	H15	1.091749
C4	C6	1.524891
C4	H16	1.094263
C4	C5	1.525816
C5	H17	1.094650
C5	C7	1.526198
C5	H18	1.094959
C6	C8	1.525923
C6	H20	1.094670
C6	H19	1.095705
C7	C9	1.525396
C7	H22	1.095592
C7	H21	1.093663
C8	H23	1.094679
C8	H24	1.095465
C8	C10	1.524463
C9	H25	1.090504
C9	H26	1.093788
C10	H27	1.094833
C10	C11	1.522114
C10	H28	1.093305
C11	H31	1.091337
C11	H29	1.091321
C11	H30	1.090373
C12	C13	1.463225
C13	H32	1.078585
C13	C14	1.338798
C14	H33	1.079441

Total SCF energy

	Value	Units
Total Energy	-958.84323378	Eh
Nuclear Repulsion	1048.82801809	Eh
Electronic Energy	-2007.67125186	Eh
One Electron Energy	-3391.98551236	Eh
Two Electron Energy	1384.31426049	Eh
Potential Energy	-1914.37551441	Eh
Kinetic Energy	955.53228063	Eh
Virial Ratio	2.00346504
Dispersion correction	-0.014563531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63472	-23.51079	0.12393
y	-3.30824	3.37748	0.06923
z	1.83684	-3.18971	-1.35287
μ [Debye]			3.45759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84323378	Eh
Final Single Point Energy	-958.85779731
Nuclear Repulsion	1048.82801809	Eh
Dispersion correction	-0.014563531	Eh

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