prosulfocarb_CONF43_octanol

Title:	prosulfocarb_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365985
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_CONF43_octanol
S	-0.144505	-1.541954	0.654859
O	-0.476074	-0.523352	-1.751637
N	-1.982441	0.177487	-0.209127
C	-2.594539	1.124637	-1.137252
C	-2.513248	0.130891	1.146371
C	-2.105472	2.555185	-0.932457
C	-3.403256	-1.075336	1.427017
C	-0.917064	-0.531701	-0.616664
C	-0.605243	2.744795	-1.096624
C	-4.612792	-1.176356	0.512024
C	1.456123	-1.887995	-0.143312
C	2.438024	-0.768664	0.030325
C	2.595392	0.215349	-0.943339
C	3.202095	-0.687189	1.193221
C	3.485848	1.263237	-0.750582
C	4.095304	0.356574	1.384869
C	4.236063	1.339997	0.414237
H	-3.675419	1.085267	-0.996725
H	-2.401692	0.799392	-2.158074
H	-3.089211	1.045359	1.294293
H	-1.696329	0.176265	1.870346
H	-2.639043	3.183548	-1.650682
H	-2.410243	2.907498	0.057483
H	-2.818577	-1.996389	1.363128
H	-3.731981	-0.998916	2.466582
H	-0.039178	2.182676	-0.351657
H	-0.260533	2.434482	-2.084150
H	-0.336916	3.794807	-0.971554
H	-5.249030	-0.292081	0.584611
H	-4.322803	-1.296109	-0.533074
H	-5.223821	-2.041062	0.774590
H	1.810042	-2.793994	0.350131
H	1.284219	-2.134699	-1.189631
H	2.021630	0.164999	-1.858926
H	3.097121	-1.449575	1.956947
H	3.594197	2.020426	-1.516887
H	4.682661	0.402163	2.293243
H	4.931037	2.156668	0.562434

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	1.821766
S1	C8	1.798396
O2	C8	1.217664
N3	C4	1.460539
N3	C8	1.343154
N3	C5	1.456469
C4	H18	1.090688
C4	H19	1.088601
C4	C6	1.525646
C5	H21	1.092500
C5	C7	1.525077
C5	H20	1.090810
C6	H23	1.094071
C6	C9	1.521049
C6	H22	1.093337
C7	H24	1.092827
C7	H25	1.092976
C7	C10	1.519998
C9	H26	1.091505
C9	H28	1.090948
C9	H27	1.091021
C10	H31	1.090878
C10	H30	1.091176
C10	H29	1.091792
C11	C12	1.499060
C11	H33	1.088668
C11	H32	1.090678
C12	C14	1.393833
C12	C13	1.393222
C13	H34	1.081683
C13	C15	1.388574
C14	C16	1.387081
C14	H35	1.084218
C15	H36	1.082727
C15	C17	1.387630
C16	H37	1.082686
C16	C17	1.388906
C17	H38	1.082545

Solvation input


CPCM Dielectric	-0.01893728Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.42095778	Eh
Nuclear Repulsion	1373.33654078	Eh
Electronic Energy	-2447.75749857	Eh
One Electron Energy	-4195.45602492	Eh
Two Electron Energy	1747.69852635	Eh
Potential Energy	-2144.97351472	Eh
Kinetic Energy	1070.55255694	Eh
Virial Ratio	2.00361346
Dispersion correction	-0.018329756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50958	14.62093	-0.88865
y	9.01542	-8.41782	0.59760
z	0.50061	0.58676	1.08737
μ [Debye]			3.87922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42095778	Eh
Final Single Point Energy	-1074.43928754
CPCM Dielectric	-0.01893728	Eh
Nuclear Repulsion	1373.33654078	Eh
Dispersion correction	-0.018329756	Eh

Report data

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