isoprothiolane_CONF6_water

Title:	isoprothiolane_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398048
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_water
S	-1.923675	-1.696101	0.001383
S	-2.639032	1.135855	-0.212830
O	1.528154	1.956089	0.258084
O	0.753539	-1.823817	0.336230
O	-0.405480	2.581183	-0.685640
O	2.087019	-0.491926	-0.868676
C	-0.038181	0.298519	-0.181993
C	-1.360519	-0.049787	-0.135225
C	-3.665166	-1.334301	-0.353492
C	-3.973882	0.002723	0.263838
C	2.125515	3.269097	0.124459
C	1.612765	-2.981805	0.179914
C	0.331795	1.720744	-0.251734
C	1.049277	-0.692199	-0.276015
C	3.011662	3.463899	1.334006
C	2.889243	3.325768	-1.182824
C	1.280175	-3.903369	1.331873
C	1.377599	-3.631633	-1.168565
H	-4.261420	-2.130031	0.092363
H	-3.828059	-1.332587	-1.430879
H	-4.906189	0.415746	-0.120709
H	-4.036201	-0.055666	1.350189
H	1.337769	4.023873	0.131728
H	2.651330	-2.655123	0.264613
H	3.474308	4.449229	1.285914
H	2.439705	3.411607	2.260593
H	3.809949	2.721232	1.373653
H	3.677422	2.571732	-1.210569
H	3.356252	4.304670	-1.292278
H	2.234797	3.174483	-2.041799
H	1.927122	-4.779140	1.290673
H	1.441050	-3.418117	2.294773
H	0.246318	-4.248535	1.283692
H	1.612622	-2.965849	-1.998330
H	0.343125	-3.961941	-1.270557
H	2.019986	-4.507519	-1.260700

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	1.813733
S1	C8	1.745324
S2	C8	1.745384
S2	C10	1.814669
O3	C11	1.448684
O3	C13	1.321581
O4	C14	1.320176
O4	C12	1.450393
O5	C13	1.213344
O6	C14	1.211720
C7	C8	1.368241
C7	C13	1.471214
C7	C14	1.474085
C9	H20	1.089633
C9	H19	1.089721
C9	C10	1.504671
C10	H22	1.089702
C10	H21	1.089798
C11	C16	1.515084
C11	C15	1.512021
C11	H23	1.091001
C12	C18	1.515248
C12	H24	1.092022
C12	C17	1.512252
C15	H25	1.089601
C15	H27	1.091049
C15	H26	1.090153
C16	H28	1.091131
C16	H29	1.090104
C16	H30	1.090424
C17	H33	1.091018
C17	H31	1.089593
C17	H32	1.090196
C18	H36	1.090104
C18	H34	1.089502
C18	H35	1.090707

Solvation input


CPCM Dielectric	-0.03628575Eh
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	-1565.54811871	Eh
Nuclear Repulsion	1707.51349392	Eh
Electronic Energy	-3273.06161264	Eh
One Electron Energy	-5546.22267042	Eh
Two Electron Energy	2273.16105778	Eh
Potential Energy	-3126.44459403	Eh
Kinetic Energy	1560.89647532	Eh
Virial Ratio	2.00298011
Dispersion correction	-0.015756072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.67804	-15.49778	-1.81973
y	-4.99737	3.31197	-1.68540
z	2.38162	-1.44720	0.93442
μ [Debye]			6.73703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.54811871	Eh
Final Single Point Energy	-1565.56387479
CPCM Dielectric	-0.03628575	Eh
Nuclear Repulsion	1707.51349392	Eh
Dispersion correction	-0.015756072	Eh

Report data

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