prosulfocarb_CONF121_water

Title:	prosulfocarb_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365952
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_CONF121_water
S	-0.277447	-1.442734	1.327092
O	-0.317492	1.129870	1.881316
N	-2.096209	0.383054	0.686663
C	-2.710793	1.708552	0.651419
C	-2.695886	-0.663200	-0.134744
C	-2.431352	2.505739	-0.617185
C	-2.078262	-0.832998	-1.517860
C	-0.916365	0.233395	1.307888
C	-0.957716	2.713236	-0.929327
C	-2.721893	-1.993727	-2.259144
C	1.466357	-1.112858	1.727573
C	2.234420	-0.607872	0.543187
C	2.589589	-1.484948	-0.481395
C	2.595492	0.732116	0.433634
C	3.288388	-1.033804	-1.590339
C	3.292219	1.187077	-0.679988
C	3.639431	0.307418	-1.694767
H	-2.380780	2.267369	1.525193
H	-3.787454	1.569080	0.760805
H	-3.753562	-0.415629	-0.233921
H	-2.675689	-1.613813	0.404832
H	-2.927799	2.032706	-1.467448
H	-2.919217	3.475652	-0.490494
H	-2.203826	0.085999	-2.092774
H	-1.003654	-1.003363	-1.425605
H	-0.840153	3.296370	-1.843262
H	-0.447385	3.251381	-0.129602
H	-0.433055	1.768381	-1.083956
H	-2.300828	-2.103977	-3.258377
H	-2.568135	-2.936489	-1.730985
H	-3.798034	-1.848608	-2.370241
H	1.525397	-0.438263	2.579835
H	1.848053	-2.081248	2.054620
H	2.318814	-2.532051	-0.408073
H	2.343204	1.426556	1.224498
H	3.561994	-1.729559	-2.373136
H	3.566029	2.232101	-0.749663
H	4.184329	0.661161	-2.560389

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	1.819356
S1	C8	1.793877
O2	C8	1.221121
N3	C4	1.461472
N3	C8	1.341771
N3	C5	1.459099
C4	H18	1.088424
C4	H19	1.091154
C4	C6	1.524123
C5	C7	1.524238
C5	H21	1.093259
C5	H20	1.090782
C6	C9	1.520556
C6	H23	1.093066
C6	H22	1.092322
C7	H24	1.091260
C7	H25	1.091933
C7	C10	1.520215
C9	H26	1.090479
C9	H27	1.090687
C9	H28	1.091756
C10	H30	1.091510
C10	H31	1.091550
C10	H29	1.089916
C11	C12	1.499234
C11	H32	1.088538
C11	H33	1.091069
C12	C13	1.394696
C12	C14	1.392100
C13	C15	1.386221
C13	H34	1.084029
C14	H35	1.082295
C14	C16	1.390170
C15	C17	1.390328
C15	H36	1.082454
C16	C17	1.387131
C16	H37	1.082544
C17	H38	1.082289

Solvation input


CPCM Dielectric	-0.02455322Eh
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	-1074.41101615	Eh
Nuclear Repulsion	1390.18542198	Eh
Electronic Energy	-2464.59643813	Eh
One Electron Energy	-4229.30497223	Eh
Two Electron Energy	1764.70853410	Eh
Potential Energy	-2144.96820743	Eh
Kinetic Energy	1070.55719128	Eh
Virial Ratio	2.00359983
Dispersion correction	-0.018936639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.84047	10.81167	-1.02880
y	4.89606	-5.41039	-0.51432
z	-13.26363	12.04734	-1.21628
μ [Debye]			4.25500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41101615	Eh
Final Single Point Energy	-1074.42995279
CPCM Dielectric	-0.02455322	Eh
Nuclear Repulsion	1390.18542198	Eh
Dispersion correction	-0.018936639	Eh

Report data

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