prosulfocarb_CONF18_water

Title:	prosulfocarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365933
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_CONF18_water
S	-0.181719	-1.450717	-0.036485
O	-0.645396	0.567302	-1.670367
N	-2.116016	0.375420	0.040506
C	-2.825795	1.593352	-0.344316
C	-2.635631	-0.317374	1.211328
C	-2.397038	2.817429	0.455425
C	-3.868941	-1.165864	0.927730
C	-1.040095	-0.003288	-0.664419
C	-0.936584	3.208334	0.290105
C	-3.639433	-2.317921	-0.035738
C	1.311331	-1.451232	-1.077433
C	2.456897	-0.711491	-0.454751
C	3.436195	-1.411609	0.244927
C	2.566165	0.675051	-0.553105
C	4.503698	-0.746305	0.833044
C	3.631269	1.341419	0.035220
C	4.603965	0.633986	0.730459
H	-3.892165	1.417108	-0.195008
H	-2.690600	1.768625	-1.409862
H	-2.881385	0.439109	1.959250
H	-1.853511	-0.927120	1.664948
H	-3.036030	3.644627	0.136424
H	-2.618025	2.659345	1.514489
H	-4.213838	-1.553523	1.889264
H	-4.674379	-0.527038	0.556255
H	-0.718443	4.112231	0.860069
H	-0.258869	2.433489	0.652228
H	-0.688570	3.410517	-0.752624
H	-3.307953	-1.973785	-1.016229
H	-2.889615	-3.013758	0.342307
H	-4.562464	-2.878693	-0.186863
H	1.559641	-2.505121	-1.204873
H	1.049051	-1.058988	-2.058459
H	3.365739	-2.489959	0.326120
H	1.820270	1.239889	-1.096833
H	5.257983	-1.308150	1.368611
H	3.704140	2.417675	-0.053756
H	5.436051	1.155457	1.185260

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	1.820102
S1	C8	1.796152
O2	C8	1.222003
N3	C8	1.340875
N3	C4	1.461243
N3	C5	1.456292
C4	H19	1.088295
C4	H18	1.091100
C4	C6	1.523740
C5	H21	1.090538
C5	C7	1.523620
C5	H20	1.091810
C6	H22	1.092854
C6	C9	1.520876
C6	H23	1.093363
C7	H25	1.093079
C7	H24	1.092603
C7	C10	1.519270
C9	H26	1.090630
C9	H27	1.091245
C9	H28	1.090721
C10	H29	1.090720
C10	H31	1.090546
C10	H30	1.090566
C11	H32	1.090221
C11	H33	1.088604
C11	C12	1.499090
C12	C13	1.392386
C12	C14	1.394314
C13	C15	1.388551
C13	H34	1.083695
C14	C16	1.387306
C14	H35	1.082147
C15	H36	1.082334
C15	C17	1.387725
C16	C17	1.389229
C16	H37	1.082383
C17	H38	1.082194

Solvation input


CPCM Dielectric	-0.02375767Eh
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	-1074.41047680	Eh
Nuclear Repulsion	1360.61677329	Eh
Electronic Energy	-2435.02725009	Eh
One Electron Energy	-4170.08568196	Eh
Two Electron Energy	1735.05843186	Eh
Potential Energy	-2144.96733355	Eh
Kinetic Energy	1070.55685674	Eh
Virial Ratio	2.00359964
Dispersion correction	-0.017815331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.11685	14.09228	-1.02456
y	6.10738	-6.22952	-0.12213
z	4.46313	-3.16924	1.29389
μ [Debye]			4.20650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4104768	Eh
Final Single Point Energy	-1074.42829214
CPCM Dielectric	-0.02375767	Eh
Nuclear Repulsion	1360.61677329	Eh
Dispersion correction	-0.017815331	Eh

Report data

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