prosulfocarb_CONF195_water

Title:	prosulfocarb_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257999
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF195_water
S	-0.123162	-1.235687	1.136973
O	-0.216108	1.395022	1.391724
N	-2.103022	0.435582	0.586605
C	-2.790898	1.723112	0.558284
C	-2.757986	-0.716702	-0.019981
C	-2.552642	2.556760	-0.693939
C	-2.366120	-0.986795	-1.467812
C	-0.835534	0.406635	1.029526
C	-3.225619	3.915226	-0.573540
C	-3.056546	-2.234454	-1.994313
C	1.569445	-0.861103	1.693299
C	2.526224	-0.668344	0.556771
C	2.815031	0.600569	0.060927
C	3.140161	-1.773425	-0.029124
C	3.694272	0.759035	-1.001824
C	4.019641	-1.616750	-1.090266
C	4.297807	-0.347916	-1.582337
H	-2.499886	2.292993	1.441339
H	-3.856954	1.517048	0.665228
H	-3.832153	-0.539722	0.040924
H	-2.579543	-1.606363	0.590348
H	-1.479846	2.686724	-0.853983
H	-2.940591	2.029923	-1.568340
H	-2.633456	-0.126276	-2.084337
H	-1.282849	-1.104219	-1.543536
H	-3.082714	4.508396	-1.476521
H	-4.300582	3.814802	-0.413148
H	-2.819880	4.485914	0.263550
H	-2.779703	-3.116433	-1.414034
H	-4.142814	-2.137917	-1.950652
H	-2.785041	-2.425179	-3.032464
H	1.538495	-0.001867	2.360513
H	1.851753	-1.727190	2.292486
H	2.356986	1.472275	0.509591
H	2.931122	-2.765894	0.353108
H	3.910076	1.752018	-1.374496
H	4.491399	-2.486009	-1.529865
H	4.984823	-0.223340	-2.409069

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	1.820640
S1	C8	1.793388
O2	C8	1.221386
N3	C4	1.460037
N3	C5	1.457629
N3	C8	1.342960
C4	C6	1.523088
C4	H19	1.091043
C4	H18	1.090522
C5	C7	1.524048
C5	H21	1.093545
C5	H20	1.090351
C6	C9	1.520797
C6	H22	1.092427
C6	H23	1.092080
C7	C10	1.520047
C7	H25	1.092245
C7	H24	1.091817
C9	H27	1.091493
C9	H28	1.091343
C9	H26	1.089792
C10	H29	1.091445
C10	H30	1.091423
C10	H31	1.089885
C11	C12	1.498091
C11	H33	1.090335
C11	H32	1.088310
C12	C14	1.393340
C12	C13	1.392627
C13	C15	1.388386
C13	H34	1.082116
C14	C16	1.387103
C14	H35	1.083879
C15	C17	1.388017
C15	H36	1.082345
C16	C17	1.389046
C16	H37	1.082319
C17	H38	1.082126

Solvation input


CPCM Dielectric	-0.02400258Eh
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	-1074.41186247	Eh
Nuclear Repulsion	1337.97598679	Eh
Electronic Energy	-2412.38784926	Eh
One Electron Energy	-4124.73868075	Eh
Two Electron Energy	1712.35083149	Eh
Potential Energy	-2144.96666898	Eh
Kinetic Energy	1070.55480650	Eh
Virial Ratio	2.00360286
Dispersion correction	-0.016128485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.61937	16.45872	-1.16065
y	5.63745	-6.37207	-0.73462
z	-10.53325	9.79532	-0.73793
μ [Debye]			3.96335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41186247	Eh
CPCM Dielectric	-0.02400258	Eh
Nuclear Repulsion	1337.97598679	Eh
Dispersion correction	-0.016128485	Eh

Report data

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