isoprothiolane_CONF3_water

Title:	isoprothiolane_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398050
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_CONF3_water
S	-2.677995	-1.164943	-0.102797
S	-2.034193	1.671932	0.224677
O	0.640245	1.917466	-0.029236
O	1.594884	-1.839435	-0.209356
O	1.942073	0.502026	1.109420
O	-0.484304	-2.604995	0.085559
C	-0.098785	-0.278509	0.173825
C	-1.431572	0.038496	0.101642
C	-4.036218	0.007925	-0.378737
C	-3.771257	1.217350	0.474834
C	1.488294	3.059313	0.258105
C	2.139841	-3.176904	-0.327330
C	0.939814	0.730945	0.469621
C	0.305317	-1.682928	0.030934
C	2.575225	3.150819	-0.793106
C	0.590717	4.277135	0.271925
C	3.433825	-3.031724	-1.096896
C	2.350516	-3.778831	1.047584
H	-4.961258	-0.491488	-0.091037
H	-4.088830	0.262589	-1.437079
H	-4.379019	2.068147	0.167867
H	-3.949362	1.018206	1.531240
H	1.933653	2.926471	1.245686
H	1.443888	-3.791187	-0.902453
H	3.212892	4.008659	-0.579045
H	3.209589	2.264350	-0.806627
H	2.149416	3.289712	-1.788002
H	1.194716	5.161336	0.475486
H	-0.169108	4.208262	1.050152
H	0.095584	4.425294	-0.688758
H	3.268554	-2.594145	-2.081559
H	4.154573	-2.415332	-0.557607
H	3.878839	-4.015630	-1.242508
H	3.035597	-3.171440	1.640748
H	2.788685	-4.771644	0.942648
H	1.418276	-3.890363	1.600173

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	1.815635
S1	C8	1.744601
S2	C10	1.812902
S2	C8	1.745395
O3	C13	1.321526
O3	C11	1.451057
O4	C12	1.449041
O4	C14	1.321067
O5	C13	1.210896
O6	C14	1.215192
C7	C14	1.468370
C7	C13	1.478236
C7	C8	1.371869
C9	H20	1.089821
C9	H19	1.089901
C9	C10	1.503827
C10	H22	1.089667
C10	H21	1.089706
C11	H23	1.091471
C11	C15	1.514872
C11	C16	1.512920
C12	C18	1.515615
C12	C17	1.512516
C12	H24	1.091998
C15	H26	1.090150
C15	H27	1.091065
C15	H25	1.090106
C16	H29	1.089823
C16	H28	1.089983
C16	H30	1.090880
C17	H32	1.090986
C17	H33	1.089638
C17	H31	1.090115
C18	H36	1.089434
C18	H35	1.090267
C18	H34	1.090919

Solvation input


CPCM Dielectric	-0.03614898Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1565.54836411	Eh
Nuclear Repulsion	1705.25142833	Eh
Electronic Energy	-3270.79979244	Eh
One Electron Energy	-5541.74012089	Eh
Two Electron Energy	2270.94032846	Eh
Potential Energy	-3126.43354502	Eh
Kinetic Energy	1560.88518091	Eh
Virial Ratio	2.00298752
Dispersion correction	-0.015476784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.92946	-16.71155	-1.78209
y	4.47261	-2.78324	1.68936
z	-2.60637	1.92953	-0.67684
μ [Debye]			6.47430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.54836411	Eh
Final Single Point Energy	-1565.5638409
CPCM Dielectric	-0.03614898	Eh
Nuclear Repulsion	1705.25142833	Eh
Dispersion correction	-0.015476784	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License