methasulfocarb_CONF1_water

Title:	methasulfocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400315
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_CONF1_water
S	3.849661	0.100300	-0.208950
S	-2.873005	0.845958	1.039375
O	2.558259	-0.845164	-0.541257
O	4.366027	0.574056	-1.474887
O	3.457520	1.065195	0.797893
O	-3.310446	-0.933775	-0.887068
N	-5.144634	0.017241	0.030177
C	1.298246	-0.409463	-0.155610
C	-1.245784	0.349408	0.564325
C	0.678068	-1.052189	0.900581
C	0.679604	0.616075	-0.850135
C	-0.606621	-0.672410	1.255433
C	-0.599932	0.997321	-0.482157
C	4.930916	-1.118397	0.466897
C	-3.831948	-0.171449	-0.098020
C	-6.091522	-0.677666	-0.815926
H	1.184354	-1.846146	1.433034
H	1.176385	1.104534	-1.678313
H	-1.105336	-1.173019	2.074030
H	-1.092061	1.798462	-1.016155
H	5.089813	-1.909282	-0.262633
H	5.878448	-0.628367	0.687194
H	4.500322	-1.520911	1.380302
H	-5.498409	0.701864	0.679609
H	-7.091670	-0.432086	-0.476541
H	-5.965067	-1.756211	-0.750395
H	-5.999516	-0.377296	-1.858671

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	O5	1.448630
S1	O4	1.446954
S1	C14	1.763832
S1	O3	1.634640
S2	C9	1.766376
S2	C15	1.802320
O3	C8	1.387873
O6	C15	1.214785
N7	C15	1.332360
N7	H24	1.007783
N7	C16	1.447544
C8	C11	1.384489
C8	C10	1.383205
C9	C13	1.389979
C9	C12	1.389342
C10	H17	1.081758
C10	C12	1.385849
C11	C13	1.384907
C11	H18	1.082249
C12	H19	1.081401
C13	H20	1.081282
C14	H22	1.089255
C14	H21	1.087640
C14	H23	1.087077
C16	H27	1.089038
C16	H25	1.084337
C16	H26	1.087908

Solvation input


CPCM Dielectric	-0.04751422Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1501.73888973	Eh
Nuclear Repulsion	1344.00525099	Eh
Electronic Energy	-2845.74414072	Eh
One Electron Energy	-4734.32547618	Eh
Two Electron Energy	1888.58133546	Eh
Potential Energy	-2999.00566540	Eh
Kinetic Energy	1497.26677568	Eh
Virial Ratio	2.00298685
Dispersion correction	-0.011286815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55514	7.44246	-1.11267
y	-5.55888	4.50419	-1.05469
z	0.02444	1.44106	1.46550
μ [Debye]			5.39082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.73888973	Eh
Final Single Point Energy	-1501.75017654
CPCM Dielectric	-0.04751422	Eh
Nuclear Repulsion	1344.00525099	Eh
Dispersion correction	-0.011286815	Eh

Report data

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