isoprothiolane_CONF2_water

Title:	isoprothiolane_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398051
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_CONF2_water
S	-1.912031	-1.705575	0.003957
S	-2.640979	1.128509	-0.088269
O	1.624291	1.917758	-0.138259
O	0.760394	-1.836766	-0.314710
O	-0.472988	2.622531	0.187923
O	2.016705	-0.519787	0.982312
C	-0.036539	0.302484	0.102802
C	-1.359044	-0.048541	0.011866
C	-3.658625	-1.323768	0.303545
C	-3.966092	-0.059310	-0.450268
C	2.159993	3.262797	-0.108530
C	1.584624	-3.006625	-0.078880
C	0.334475	1.722003	0.071143
C	1.025320	-0.704060	0.312680
C	2.324097	3.727444	1.324884
C	3.480282	3.198669	-0.844579
C	1.267073	-3.619351	1.270768
C	1.294558	-3.953063	-1.222284
H	-3.832938	-1.214556	1.373590
H	-4.244518	-2.165205	-0.065766
H	-4.016725	-0.231094	-1.525332
H	-4.904014	0.387335	-0.120852
H	1.477868	3.926851	-0.643734
H	2.632956	-2.702129	-0.115947
H	2.750720	4.730706	1.331748
H	1.376237	3.771761	1.860073
H	3.002027	3.071521	1.873196
H	3.921354	4.194342	-0.882329
H	3.353010	2.853720	-1.870914
H	4.187746	2.538373	-0.340492
H	1.887484	-4.504277	1.414534
H	1.472423	-2.940252	2.097492
H	0.222679	-3.929282	1.326676
H	1.922759	-4.838023	-1.125086
H	1.512144	-3.496851	-2.188265
H	0.253552	-4.279916	-1.217494

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	1.812766
S1	C8	1.746888
S2	C8	1.743224
S2	C10	1.816007
O3	C11	1.448099
O3	C13	1.321285
O4	C14	1.321676
O4	C12	1.450359
O5	C13	1.215148
O6	C14	1.210458
C7	C14	1.478081
C7	C8	1.371316
C7	C13	1.467545
C9	H19	1.089637
C9	H20	1.089806
C9	C10	1.503870
C10	H22	1.089818
C10	H21	1.089879
C11	C15	1.515752
C11	C16	1.512959
C11	H23	1.092111
C12	H24	1.092287
C12	C18	1.512368
C12	C17	1.515857
C15	H26	1.089417
C15	H25	1.090224
C15	H27	1.091087
C16	H30	1.091146
C16	H28	1.089649
C16	H29	1.090207
C17	H33	1.090845
C17	H31	1.090263
C17	H32	1.089411
C18	H36	1.091123
C18	H34	1.089605
C18	H35	1.090226

Solvation input


CPCM Dielectric	-0.03613799Eh
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	-1565.54809306	Eh
Nuclear Repulsion	1708.57857024	Eh
Electronic Energy	-3274.12666331	Eh
One Electron Energy	-5548.38098430	Eh
Two Electron Energy	2274.25432099	Eh
Potential Energy	-3126.43660640	Eh
Kinetic Energy	1560.88851333	Eh
Virial Ratio	2.00298521
Dispersion correction	-0.015720849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.32735	-15.09475	-1.76740
y	-4.80232	3.08929	-1.71303
z	0.05752	-0.77037	-0.71286
μ [Debye]			6.51333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.54809306	Eh
Final Single Point Energy	-1565.56381391
CPCM Dielectric	-0.03613799	Eh
Nuclear Repulsion	1708.57857024	Eh
Dispersion correction	-0.015720849	Eh

Report data

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