prosulfocarb_CONF38_water

Title:	prosulfocarb_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365882
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF38_water
S	-0.297097	-1.665696	0.757072
O	-0.301711	-0.584631	-1.636071
N	-1.880371	0.242842	-0.240010
C	-2.258273	1.290469	-1.185996
C	-2.613009	0.225268	1.017621
C	-1.577718	2.623549	-0.893700
C	-3.955135	-0.488996	0.930794
C	-0.860440	-0.570069	-0.550164
C	-0.057038	2.599248	-0.948687
C	-3.855079	-1.978174	0.645761
C	1.388906	-1.991354	0.154947
C	2.255168	-0.766087	0.143032
C	2.779605	-0.281057	-1.050258
C	2.543035	-0.087636	1.326277
C	3.567167	0.863345	-1.065959
C	3.330246	1.053335	1.313658
C	3.841064	1.536903	0.114984
H	-3.340903	1.414637	-1.131994
H	-2.036082	0.960594	-2.199014
H	-2.771322	1.261630	1.321768
H	-1.998722	-0.220833	1.800809
H	-1.959934	3.341832	-1.623049
H	-1.900039	2.990029	0.084507
H	-4.463465	-0.331211	1.885099
H	-4.578320	-0.004718	0.174176
H	0.341751	3.598480	-0.769681
H	0.372209	1.947125	-0.186185
H	0.310810	2.269775	-1.920768
H	-3.284817	-2.495431	1.418779
H	-4.847114	-2.430091	0.612177
H	-3.376837	-2.183182	-0.313091
H	1.768902	-2.731326	0.862778
H	1.351249	-2.471692	-0.821272
H	2.573488	-0.801225	-1.977032
H	2.144574	-0.451863	2.265584
H	3.964097	1.228171	-2.004210
H	3.547034	1.566605	2.241421
H	4.452793	2.429517	0.104583

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	C11	1.819674
S1	C8	1.796279
O2	C8	1.221304
N3	C5	1.455577
N3	C4	1.461240
N3	C8	1.340626
C4	C6	1.525023
C4	H19	1.088298
C4	H18	1.091064
C5	H20	1.091611
C5	H21	1.090751
C5	C7	1.522831
C6	H23	1.093201
C6	H22	1.092689
C6	C9	1.521868
C7	H25	1.093323
C7	C10	1.519509
C7	H24	1.092700
C9	H27	1.091296
C9	H26	1.090661
C9	H28	1.090324
C10	H29	1.091013
C10	H31	1.090936
C10	H30	1.090638
C11	C12	1.500610
C11	H32	1.092236
C11	H33	1.088644
C12	C14	1.393999
C12	C13	1.390766
C13	C15	1.389301
C13	H34	1.082575
C14	C16	1.386245
C14	H35	1.083388
C15	H36	1.082112
C15	C17	1.386840
C16	C17	1.389817
C16	H37	1.082214
C17	H38	1.082165

Solvation input


CPCM Dielectric	-0.02579256Eh
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	-1074.41002048	Eh
Nuclear Repulsion	1397.14633058	Eh
Electronic Energy	-2471.55635106	Eh
One Electron Energy	-4243.50693403	Eh
Two Electron Energy	1771.95058298	Eh
Potential Energy	-2144.97265855	Eh
Kinetic Energy	1070.56263807	Eh
Virial Ratio	2.00359379
Dispersion correction	-0.019603278	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.87709	11.86367	-1.01342
y	8.53555	-7.76231	0.77324
z	0.25990	0.89189	1.15179
μ [Debye]			4.36681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41002048	Eh
Final Single Point Energy	-1074.42962376
CPCM Dielectric	-0.02579256	Eh
Nuclear Repulsion	1397.14633058	Eh
Dispersion correction	-0.019603278	Eh

Report data

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