prosulfocarb_CONF176_water

Title:	prosulfocarb_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365935
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_CONF176_water
S	-0.032391	-1.123545	-0.736260
O	-0.129328	1.515131	-0.772871
N	-1.718114	0.517469	0.495715
C	-2.310482	1.808205	0.835033
C	-2.416542	-0.693534	0.905833
C	-3.320797	2.332597	-0.176802
C	-3.383482	-1.263351	-0.125823
C	-0.657292	0.507850	-0.328101
C	-3.793736	3.726804	0.202070
C	-4.019188	-2.547450	0.379884
C	1.537917	-0.701080	-1.555717
C	2.677592	-0.584504	-0.589735
C	3.385115	-1.724424	-0.212647
C	3.042981	0.642904	-0.041815
C	4.428857	-1.643409	0.697282
C	4.086202	0.725411	0.870717
C	4.781207	-0.416604	1.244970
H	-1.509739	2.535895	0.969666
H	-2.788334	1.694321	1.809085
H	-2.959040	-0.451918	1.820566
H	-1.684722	-1.453332	1.193125
H	-2.871898	2.350412	-1.172433
H	-4.175895	1.655781	-0.228659
H	-4.158930	-0.527850	-0.348055
H	-2.857656	-1.457152	-1.063694
H	-2.964913	4.436558	0.218077
H	-4.531339	4.099379	-0.509004
H	-4.256002	3.736959	1.190628
H	-4.578026	-2.378569	1.302147
H	-4.711761	-2.959481	-0.353813
H	-3.265155	-3.309437	0.585095
H	1.707108	-1.519992	-2.255368
H	1.394007	0.204014	-2.142988
H	3.116025	-2.684494	-0.637540
H	2.513077	1.541776	-0.328163
H	4.969604	-2.538544	0.976057
H	4.358499	1.686456	1.287541
H	5.596065	-0.350631	1.954095

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	1.820949
S1	C8	1.794030
O2	C8	1.221139
N3	C4	1.460149
N3	C5	1.456889
N3	C8	1.343171
C4	H19	1.090912
C4	C6	1.523001
C4	H18	1.090343
C5	H21	1.093339
C5	H20	1.090605
C5	C7	1.524460
C6	C9	1.520207
C6	H22	1.092295
C6	H23	1.091770
C7	C10	1.519464
C7	H25	1.092545
C7	H24	1.091636
C9	H26	1.091309
C9	H28	1.091348
C9	H27	1.090182
C10	H29	1.091508
C10	H31	1.091468
C10	H30	1.089834
C11	C12	1.498523
C11	H32	1.090300
C11	H33	1.088482
C12	C13	1.393629
C12	C14	1.392931
C13	C15	1.387059
C13	H34	1.083826
C14	C16	1.388464
C14	H35	1.082019
C15	C17	1.388943
C15	H36	1.082307
C16	H37	1.082356
C16	C17	1.388271
C17	H38	1.082222

Solvation input


CPCM Dielectric	-0.02396724Eh
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	-1074.41190586	Eh
Nuclear Repulsion	1327.83731754	Eh
Electronic Energy	-2402.24922340	Eh
One Electron Energy	-4104.43993742	Eh
Two Electron Energy	1702.19071402	Eh
Potential Energy	-2144.97230920	Eh
Kinetic Energy	1070.56040334	Eh
Virial Ratio	2.00359765
Dispersion correction	-0.015943039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.00962	20.86903	-1.14058
y	3.95674	-4.74814	-0.79140
z	3.97140	-3.24077	0.73063
μ [Debye]			3.98752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41190586	Eh
Final Single Point Energy	-1074.4278489
CPCM Dielectric	-0.02396724	Eh
Nuclear Repulsion	1327.83731754	Eh
Dispersion correction	-0.015943039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License