methasulfocarb_CONF39_gas

Title:	methasulfocarb_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400332
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11NO4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
methasulfocarb_CONF39_gas
S	3.232584	0.756202	-0.260818
S	-3.171415	-1.348433	0.815193
O	2.681783	-0.518193	0.616268
O	3.047528	0.466736	-1.660873
O	2.697938	1.965298	0.314435
O	-5.096925	-0.065936	-0.333569
N	-3.065158	0.798627	-0.827781
C	1.309508	-0.678996	0.637409
C	-1.426312	-1.058079	0.721597
C	0.570080	-0.062235	1.633496
C	0.705506	-1.474092	-0.322872
C	-0.799830	-0.261806	1.676663
C	-0.664828	-1.670476	-0.270598
C	4.941536	0.573811	0.178817
C	-3.898794	-0.067176	-0.229596
C	-3.581963	1.850310	-1.673417
H	1.061475	0.558320	2.369841
H	1.303423	-1.943196	-1.091927
H	-1.391102	0.206050	2.452254
H	-1.150199	-2.299189	-1.004810
H	5.485374	1.364054	-0.335370
H	5.057643	0.687055	1.253554
H	5.305199	-0.396425	-0.149999
H	-2.075050	0.738115	-0.671760
H	-2.741915	2.396295	-2.094641
H	-4.204664	2.548807	-1.114157
H	-4.176290	1.445308	-2.491787

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	O4	1.441593
S1	O5	1.441761
S1	C14	1.773996
S1	O3	1.642177
S2	C9	1.771567
S2	C15	1.806179
O3	C8	1.381826
O6	C15	1.202635
N7	H24	1.004150
N7	C16	1.445069
N7	C15	1.342531
C8	C10	1.385401
C8	C11	1.385329
C9	C13	1.392601
C9	C12	1.392365
C10	H17	1.081093
C10	C12	1.385043
C11	C13	1.385321
C11	H18	1.081207
C12	H19	1.081681
C13	H20	1.081634
C14	H21	1.088408
C14	H22	1.086906
C14	H23	1.087073
C16	H26	1.090150
C16	H25	1.086835
C16	H27	1.089486

Total SCF energy

	Value	Units
Total Energy	-1501.71343460	Eh
Nuclear Repulsion	1365.79531056	Eh
Electronic Energy	-2867.50874515	Eh
One Electron Energy	-4775.94756010	Eh
Two Electron Energy	1908.43881495	Eh
Potential Energy	-2999.02048683	Eh
Kinetic Energy	1497.30705224	Eh
Virial Ratio	2.00294287
Dispersion correction	-0.011957625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11702	-0.46420	2.65281
y	5.30684	-5.15762	0.14922
z	-3.31026	3.54472	0.23446
μ [Debye]			6.77981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.7134346	Eh
Final Single Point Energy	-1501.72539222
Nuclear Repulsion	1365.79531056	Eh
Dispersion correction	-0.011957625	Eh

Report data

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