prosulfocarb_CONF146_water

Title:	prosulfocarb_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365946
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_CONF146_water
S	-0.288517	-1.437072	-1.630657
O	-0.372927	1.190090	-1.692339
N	-2.064198	0.237241	-0.537898
C	-2.630370	1.553293	-0.245186
C	-2.670484	-0.910632	0.125344
C	-1.908202	2.348204	0.836703
C	-2.372640	-1.005280	1.616917
C	-0.931421	0.196028	-1.254439
C	-2.555088	3.712332	1.022108
C	-0.894809	-1.084959	1.963357
C	1.454776	-1.013582	-1.940639
C	2.182252	-0.690402	-0.670531
C	2.484626	-1.703240	0.238316
C	2.540627	0.617356	-0.359612
C	3.123181	-1.414589	1.433697
C	3.179960	0.909299	0.839635
C	3.470025	-0.103921	1.740542
H	-3.666954	1.389423	0.052765
H	-2.665016	2.135394	-1.168086
H	-2.360459	-1.829487	-0.369704
H	-3.748797	-0.841966	-0.027079
H	-1.932787	1.800231	1.780368
H	-0.856311	2.474082	0.575254
H	-2.836649	-0.166185	2.140447
H	-2.883746	-1.900067	1.980297
H	-2.497355	4.307786	0.109603
H	-3.608864	3.620899	1.291166
H	-2.062536	4.275662	1.814495
H	-0.426294	-1.963559	1.519853
H	-0.343076	-0.208299	1.619910
H	-0.759255	-1.146774	3.043661
H	1.861977	-1.910613	-2.409923
H	1.515237	-0.208459	-2.670336
H	2.213013	-2.727070	0.009938
H	2.327595	1.415281	-1.058769
H	3.353187	-2.212819	2.127055
H	3.450972	1.932022	1.066981
H	3.966807	0.122859	2.674918

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	1.820578
S1	C8	1.794960
O2	C8	1.221405
N3	C5	1.457767
N3	C8	1.341012
N3	C4	1.462267
C4	H18	1.090933
C4	C6	1.524432
C4	H19	1.091690
C5	C7	1.523962
C5	H21	1.091195
C5	H20	1.088799
C6	H22	1.091505
C6	C9	1.521079
C6	H23	1.091181
C7	C10	1.519985
C7	H24	1.092460
C7	H25	1.092666
C9	H28	1.089874
C9	H27	1.091419
C9	H26	1.091130
C10	H31	1.090529
C10	H29	1.090018
C10	H30	1.091283
C11	H33	1.088272
C11	H32	1.091194
C11	C12	1.498947
C12	C13	1.394014
C12	C14	1.391163
C13	H34	1.083586
C13	C15	1.385643
C14	C16	1.390025
C14	H35	1.082076
C15	H36	1.082044
C15	C17	1.390074
C16	H37	1.082172
C16	C17	1.386501
C17	H38	1.082257

Solvation input


CPCM Dielectric	-0.02439913Eh
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	-1074.41065524	Eh
Nuclear Repulsion	1396.76905719	Eh
Electronic Energy	-2471.17971243	Eh
One Electron Energy	-4242.47997318	Eh
Two Electron Energy	1771.30026075	Eh
Potential Energy	-2144.98033372	Eh
Kinetic Energy	1070.56967848	Eh
Virial Ratio	2.00358779
Dispersion correction	-0.019754118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03528	10.08519	-0.95009
y	7.77282	-8.52773	-0.75491
z	13.91287	-12.67370	1.23918
μ [Debye]			4.40848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41065524	Eh
Final Single Point Energy	-1074.43040936
CPCM Dielectric	-0.02439913	Eh
Nuclear Repulsion	1396.76905719	Eh
Dispersion correction	-0.019754118	Eh

Report data

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