prosulfocarb_CONF193_water

Title:	prosulfocarb_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365929
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_CONF193_water
S	-0.266578	-1.781183	0.590185
O	-0.509928	0.523460	1.833254
N	-1.810789	0.326907	-0.000481
C	-2.287944	1.701546	0.156256
C	-2.327557	-0.422156	-1.137432
C	-1.253653	2.759341	-0.219464
C	-3.721935	-0.988382	-0.903412
C	-0.904898	-0.123927	0.874824
C	-0.623144	2.549912	-1.587229
C	-3.794620	-2.035689	0.195238
C	1.384490	-1.578099	1.333197
C	2.246733	-0.639166	0.543697
C	2.685578	-0.994573	-0.731499
C	2.607012	0.604083	1.054438
C	3.459350	-0.123648	-1.481758
C	3.379657	1.480811	0.301751
C	3.803986	1.122140	-0.968878
H	-2.637774	1.859739	1.177746
H	-3.162411	1.804525	-0.486125
H	-1.633044	-1.221061	-1.397553
H	-2.346369	0.250841	-1.995827
H	-1.764311	3.725219	-0.190788
H	-0.471227	2.808136	0.539286
H	-4.414380	-0.170538	-0.685533
H	-4.055142	-1.423151	-1.848769
H	-1.374877	2.510902	-2.377943
H	0.060038	3.365993	-1.824804
H	-0.045098	1.624398	-1.628671
H	-3.484322	-1.638555	1.163000
H	-4.815444	-2.400877	0.311788
H	-3.163095	-2.896415	-0.030234
H	1.290041	-1.275200	2.374158
H	1.796308	-2.588777	1.325985
H	2.415059	-1.960786	-1.141418
H	2.287964	0.890345	2.048572
H	3.794345	-0.415561	-2.468740
H	3.647697	2.446018	0.711927
H	4.403376	1.805530	-1.556215

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	1.821904
S1	C8	1.798602
O2	C8	1.222170
N3	C8	1.337927
N3	C4	1.463515
N3	C5	1.456297
C4	C6	1.526386
C4	H18	1.091260
C4	H19	1.089931
C5	H20	1.090074
C5	C7	1.523045
C5	H21	1.090927
C6	H22	1.092938
C6	C9	1.520586
C6	H23	1.090996
C7	H24	1.093536
C7	H25	1.092589
C7	C10	1.519594
C9	H26	1.091720
C9	H27	1.090490
C9	H28	1.091985
C10	H29	1.091129
C10	H30	1.090426
C10	H31	1.091105
C11	C12	1.499456
C11	H33	1.091383
C11	H32	1.088241
C12	C14	1.391519
C12	C13	1.394641
C13	C15	1.385685
C13	H34	1.083873
C14	C16	1.390025
C14	H35	1.082608
C15	H36	1.082390
C15	C17	1.390614
C16	H37	1.082458
C16	C17	1.386794
C17	H38	1.082245

Solvation input


CPCM Dielectric	-0.02522296Eh
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	-1074.40853573	Eh
Nuclear Repulsion	1394.90815681	Eh
Electronic Energy	-2469.31669254	Eh
One Electron Energy	-4238.82565990	Eh
Two Electron Energy	1769.50896736	Eh
Potential Energy	-2144.96550399	Eh
Kinetic Energy	1070.55696826	Eh
Virial Ratio	2.00359772
Dispersion correction	-0.019196683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.84009	12.09883	-0.74126
y	6.50432	-6.53648	-0.03215
z	-8.20760	6.62041	-1.58720
μ [Debye]			4.45337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40853573	Eh
Final Single Point Energy	-1074.42773241
CPCM Dielectric	-0.02522296	Eh
Nuclear Repulsion	1394.90815681	Eh
Dispersion correction	-0.019196683	Eh

Report data

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