methasulfocarb_CONF40_water

Title:	methasulfocarb_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400305
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_CONF40_water
S	3.734416	0.202696	0.389154
S	-2.809522	-0.140540	-1.714291
O	2.331171	0.046151	1.201082
O	3.549033	1.148865	-0.690658
O	4.690184	0.473179	1.438171
O	-5.224571	-0.153784	-0.826899
N	-3.688472	-0.161662	0.834104
C	1.137949	0.009544	0.490527
C	-1.275431	-0.084269	-0.828400
C	0.569545	-1.222107	0.211824
C	0.525754	1.196984	0.124648
C	-0.643201	-1.266707	-0.456258
C	-0.688787	1.144646	-0.539503
C	3.996582	-1.410431	-0.278409
C	-4.068295	-0.148966	-0.439092
C	-4.657708	-0.136840	1.909852
H	1.062373	-2.136100	0.517266
H	0.974210	2.150719	0.367676
H	-1.096071	-2.223066	-0.680545
H	-1.179950	2.064071	-0.828675
H	4.965366	-1.396291	-0.777113
H	4.006843	-2.142040	0.526090
H	3.221440	-1.644482	-1.004981
H	-2.710813	-0.117045	1.073057
H	-4.125575	-0.275729	2.845234
H	-5.383385	-0.940792	1.809261
H	-5.189657	0.813312	1.955866

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	1.444676
S1	O3	1.628751
S1	O4	1.447618
S1	C14	1.765375
S2	C9	1.772401
S2	C15	1.791846
O3	C8	1.389247
O6	C15	1.219587
N7	C15	1.328704
N7	H24	1.007426
N7	C16	1.448195
C8	C11	1.385158
C8	C10	1.384819
C9	C12	1.391533
C9	C13	1.392065
C10	C12	1.385307
C10	H17	1.082385
C11	H18	1.081566
C11	C13	1.385260
C12	H19	1.081674
C13	H20	1.081760
C14	H21	1.089701
C14	H23	1.087903
C14	H22	1.087463
C16	H27	1.089897
C16	H25	1.085078
C16	H26	1.087688

Solvation input


CPCM Dielectric	-0.05114894Eh
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	-1501.74120456	Eh
Nuclear Repulsion	1355.11523888	Eh
Electronic Energy	-2856.85644344	Eh
One Electron Energy	-4754.00061127	Eh
Two Electron Energy	1897.14416783	Eh
Potential Energy	-2998.98511801	Eh
Kinetic Energy	1497.24391346	Eh
Virial Ratio	2.00300371
Dispersion correction	-0.012238352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95625	6.12646	1.17021
y	-5.26959	3.26191	-2.00768
z	5.68809	-4.43097	1.25712
μ [Debye]			6.71560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1501.74120456	Eh
Final Single Point Energy	-1501.75344291
CPCM Dielectric	-0.05114894	Eh
Nuclear Repulsion	1355.11523888	Eh
Dispersion correction	-0.012238352	Eh

Report data

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