isoprothiolane_CONF4_gas

Title:	isoprothiolane_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398057
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_CONF4_gas
S	-2.051274	-1.655240	-0.216421
S	-2.626021	1.230980	-0.141758
O	1.622156	1.798874	0.071083
O	0.617612	-1.941307	0.042794
O	-0.402124	2.587188	-0.461165
O	1.941644	-0.625684	-1.192889
C	-0.078276	0.253336	-0.305597
C	-1.408380	-0.024667	-0.225941
C	-3.772435	-1.169706	-0.506734
C	-3.997994	0.109940	0.257146
C	2.204292	3.112960	0.063930
C	1.447779	-3.094624	-0.182948
C	0.350054	1.662669	-0.259054
C	0.948423	-0.788313	-0.539455
C	1.909792	3.831212	1.368357
C	3.687683	2.908623	-0.166770
C	2.620676	-3.081921	0.779244
C	0.559259	-4.307969	0.002476
H	-4.406319	-1.980486	-0.146086
H	-3.947800	-1.034459	-1.574474
H	-4.921508	0.605801	-0.043447
H	-4.032502	-0.071070	1.332059
H	1.778344	3.682244	-0.766483
H	1.820413	-3.065150	-1.209729
H	2.392437	4.809104	1.367744
H	0.842050	3.989113	1.509217
H	2.296912	3.268742	2.219258
H	4.187609	3.874636	-0.236319
H	3.871033	2.362415	-1.091229
H	4.143547	2.352724	0.653276
H	3.235814	-3.968734	0.622923
H	3.253305	-2.209374	0.627837
H	2.276784	-3.090953	1.814335
H	-0.264791	-4.311012	-0.710262
H	0.142238	-4.345277	1.009244
H	1.141187	-5.216429	-0.153243

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	1.811745
S1	C8	1.752761
S2	C10	1.816085
S2	C8	1.751110
O3	C11	1.437274
O3	C13	1.321282
O4	C14	1.333359
O4	C12	1.438846
O5	C13	1.208866
O6	C14	1.199963
C7	C13	1.473721
C7	C8	1.361179
C7	C14	1.481159
C9	H20	1.090465
C9	H19	1.090523
C9	C10	1.507277
C10	H22	1.090593
C10	H21	1.090464
C11	C15	1.517941
C11	H23	1.093207
C11	C16	1.515066
C12	H24	1.092705
C12	C17	1.517123
C12	C18	1.515274
C15	H27	1.090994
C15	H25	1.090513
C15	H26	1.088507
C16	H30	1.090555
C16	H29	1.089305
C16	H28	1.089929
C17	H31	1.090536
C17	H32	1.088339
C17	H33	1.090760
C18	H36	1.090040
C18	H35	1.090358
C18	H34	1.089524

Total SCF energy

	Value	Units
Total Energy	-1565.53440325	Eh
Nuclear Repulsion	1707.64714280	Eh
Electronic Energy	-3273.18154605	Eh
One Electron Energy	-5545.25944902	Eh
Two Electron Energy	2272.07790297	Eh
Potential Energy	-3126.46944119	Eh
Kinetic Energy	1560.93503794	Eh
Virial Ratio	2.00294654
Dispersion correction	-0.015564916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41827	-15.38139	-0.96312
y	-4.27573	3.33630	-0.93943
z	6.48499	-5.93365	0.55134
μ [Debye]			3.69577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1565.53440325	Eh
Final Single Point Energy	-1565.54996816
Nuclear Repulsion	1707.6471428	Eh
Dispersion correction	-0.015564916	Eh

Report data

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