isoprothiolane_CONF6_gas

Title:	isoprothiolane_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398056
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
isoprothiolane_CONF6_gas
S	-1.915459	-1.700133	-0.039054
S	-2.609771	1.155504	-0.229441
O	1.565284	1.934202	0.263862
O	0.747069	-1.842733	0.373533
O	-0.413347	2.578848	-0.566088
O	2.081411	-0.544849	-0.872353
C	-0.021390	0.287535	-0.156635
C	-1.339192	-0.047026	-0.138823
C	-3.634079	-1.314095	-0.462564
C	-3.955753	0.010246	0.182736
C	2.117000	3.258676	0.171359
C	1.601706	-2.990078	0.223862
C	0.346044	1.714576	-0.198070
C	1.060535	-0.715836	-0.265034
C	3.134462	3.375289	1.287450
C	2.732105	3.452831	-1.202226
C	1.297029	-3.894304	1.400715
C	1.348885	-3.668154	-1.110552
H	-4.256420	-2.121186	-0.074609
H	-3.751400	-1.268703	-1.545726
H	-4.878897	0.439377	-0.208613
H	-4.047619	-0.087376	1.265221
H	1.319866	3.989873	0.324933
H	2.641845	-2.658347	0.273788
H	3.581809	4.369229	1.275751
H	2.672809	3.228893	2.263757
H	3.935426	2.644298	1.172487
H	3.501705	2.703972	-1.391455
H	3.191790	4.439547	-1.268717
H	1.983055	3.383898	-1.990087
H	1.941247	-4.772940	1.368738
H	1.470423	-3.386441	2.349116
H	0.261443	-4.236457	1.380286
H	1.584559	-3.012930	-1.947439
H	0.308392	-3.983875	-1.196599
H	1.978229	-4.554366	-1.198599

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	C9	1.811640
S1	C8	1.753511
S2	C8	1.751759
S2	C10	1.814710
O3	C11	1.437769
O3	C13	1.322181
O4	C14	1.332639
O4	C12	1.438474
O5	C13	1.207923
O6	C14	1.200109
C7	C8	1.359724
C7	C13	1.474168
C7	C14	1.479549
C9	H19	1.090511
C9	H20	1.090442
C9	C10	1.507901
C10	H22	1.090753
C10	H21	1.090643
C11	C15	1.514756
C11	C16	1.517493
C11	H23	1.092546
C12	C18	1.518014
C12	H24	1.092899
C12	C17	1.515070
C15	H27	1.090462
C15	H25	1.090033
C15	H26	1.089831
C16	H29	1.090569
C16	H30	1.089290
C16	H28	1.090358
C17	H33	1.090837
C17	H31	1.089973
C17	H32	1.089704
C18	H36	1.090503
C18	H34	1.088688
C18	H35	1.090738

Total SCF energy

	Value	Units
Total Energy	-1565.53437517	Eh
Nuclear Repulsion	1709.43356739	Eh
Electronic Energy	-3274.96794256	Eh
One Electron Energy	-5548.83335577	Eh
Two Electron Energy	2273.86541321	Eh
Potential Energy	-3126.47264590	Eh
Kinetic Energy	1560.93827073	Eh
Virial Ratio	2.00294445
Dispersion correction	-0.015733631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46908	-14.42097	-0.95188
y	-4.83986	3.87178	-0.96808
z	2.17852	-1.66690	0.51162
μ [Debye]			3.68782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.53437517	Eh
Final Single Point Energy	-1565.5501088
Nuclear Repulsion	1709.43356739	Eh
Dispersion correction	-0.015733631	Eh

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