prosulfocarb_CONF230_water

Title:	prosulfocarb_CONF230_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365909
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_CONF230_water
S	-0.066783	0.048391	-2.100038
O	-0.813721	-1.882646	-0.484550
N	-2.184509	-0.080132	-0.471048
C	-2.519027	1.267064	-0.917828
C	-3.093203	-0.713007	0.486031
C	-2.221953	2.376534	0.084389
C	-2.797473	-0.472984	1.964253
C	-1.098633	-0.759943	-0.870201
C	-0.770629	2.454961	0.528989
C	-1.476691	-1.018017	2.484873
C	1.474389	-0.890712	-1.874707
C	2.184051	-0.518448	-0.607298
C	2.247912	-1.401168	0.466386
C	2.785491	0.734090	-0.483534
C	2.892916	-1.038440	1.643332
C	3.432829	1.095978	0.687338
C	3.485593	0.210228	1.758013
H	-3.584161	1.272941	-1.156279
H	-2.012882	1.480637	-1.858699
H	-3.123160	-1.784145	0.285612
H	-4.091164	-0.332057	0.264415
H	-2.511072	3.314975	-0.395482
H	-2.874498	2.274394	0.953502
H	-2.865229	0.592827	2.189027
H	-3.617509	-0.943161	2.514108
H	-0.103748	2.650833	-0.310765
H	-0.636480	3.258157	1.254270
H	-0.437765	1.530816	1.004780
H	-1.394781	-0.835423	3.557106
H	-1.392407	-2.094045	2.329027
H	-0.616009	-0.541648	2.013221
H	1.271847	-1.957984	-1.937919
H	2.070488	-0.622408	-2.748488
H	1.797280	-2.381954	0.385040
H	2.749017	1.431202	-1.312885
H	2.930444	-1.735890	2.470363
H	3.901821	2.068665	0.763769
H	3.990251	0.492442	2.672817

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	1.818763
S1	C8	1.797392
O2	C8	1.220804
N3	C4	1.458236
N3	C8	1.341862
N3	C5	1.463645
C4	H18	1.091514
C4	H19	1.089511
C4	C6	1.524341
C5	H21	1.090946
C5	C7	1.526502
C5	H20	1.090138
C6	H22	1.092949
C6	C9	1.519921
C6	H23	1.091607
C7	H25	1.093557
C7	C10	1.520714
C7	H24	1.091360
C9	H27	1.090483
C9	H26	1.090084
C9	H28	1.091430
C10	H29	1.090749
C10	H30	1.090517
C10	H31	1.090943
C11	H33	1.091244
C11	H32	1.088158
C11	C12	1.499509
C12	C13	1.391427
C12	C14	1.394955
C13	H34	1.082417
C13	C15	1.390253
C14	C16	1.385984
C14	H35	1.084029
C15	H36	1.082509
C15	C17	1.386935
C16	H37	1.082550
C16	C17	1.390569
C17	H38	1.082216

Solvation input


CPCM Dielectric	-0.02483121Eh
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	-1074.40866388	Eh
Nuclear Repulsion	1409.82456396	Eh
Electronic Energy	-2484.23322784	Eh
One Electron Energy	-4268.75796829	Eh
Two Electron Energy	1784.52474046	Eh
Potential Energy	-2144.95943187	Eh
Kinetic Energy	1070.55076798	Eh
Virial Ratio	2.00360366
Dispersion correction	-0.020650940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.76016	8.93799	-0.82216
y	7.18255	-5.69673	1.48583
z	12.53077	-12.33219	0.19858
μ [Debye]			4.34570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40866388	Eh
Final Single Point Energy	-1074.42931482
CPCM Dielectric	-0.02483121	Eh
Nuclear Repulsion	1409.82456396	Eh
Dispersion correction	-0.020650940	Eh

Report data

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