prosulfocarb_CONF59_octanol

Title:	prosulfocarb_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365977
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_CONF59_octanol
S	0.032236	-0.288001	-1.594176
O	-0.142461	1.868038	-0.081187
N	-1.968354	0.539643	-0.042651
C	-2.695656	1.500058	0.780451
C	-2.691648	-0.664760	-0.423443
C	-3.402062	2.567624	-0.045214
C	-2.737607	-1.721773	0.674220
C	-0.725191	0.858421	-0.435778
C	-4.156829	3.550575	0.835604
C	-1.377909	-2.260002	1.087844
C	1.752522	0.305921	-1.578620
C	2.581796	-0.382324	-0.536712
C	3.282760	-1.542798	-0.855967
C	2.650707	0.104309	0.767031
C	4.032379	-2.206701	0.104689
C	3.397873	-0.559719	1.729267
C	4.090018	-1.718259	1.402652
H	-2.013696	1.959743	1.495653
H	-3.427242	0.942581	1.368127
H	-2.270029	-1.089649	-1.334710
H	-3.709634	-0.367097	-0.685386
H	-2.669164	3.103854	-0.652684
H	-4.095157	2.086509	-0.741104
H	-3.256848	-1.317728	1.547682
H	-3.362844	-2.539354	0.306106
H	-4.662872	4.307310	0.235389
H	-4.916037	3.048826	1.438642
H	-3.483003	4.070570	1.519008
H	-0.857574	-2.727318	0.251391
H	-0.729984	-1.475512	1.481830
H	-1.486857	-3.011880	1.870596
H	2.129081	0.089122	-2.578720
H	1.747611	1.387679	-1.458515
H	3.242840	-1.931366	-1.867088
H	2.120048	1.009052	1.034061
H	4.572971	-3.105971	-0.162239
H	3.441273	-0.168251	2.737658
H	4.674351	-2.234222	2.153693

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	1.819992
S1	C8	1.797183
O2	C8	1.218456
N3	C5	1.455590
N3	C4	1.459062
N3	C8	1.342245
C4	H19	1.091495
C4	H18	1.089905
C4	C6	1.523296
C5	H20	1.090276
C5	H21	1.092480
C5	C7	1.524550
C6	H22	1.092567
C6	H23	1.093671
C6	C9	1.520430
C7	H25	1.093100
C7	H24	1.093526
C7	C10	1.519722
C9	H28	1.091548
C9	H27	1.091698
C9	H26	1.090406
C10	H29	1.090315
C10	H31	1.090821
C10	H30	1.091080
C11	H32	1.090412
C11	H33	1.088416
C11	C12	1.498983
C12	C13	1.392830
C12	C14	1.393308
C13	C15	1.387644
C13	H34	1.083949
C14	H35	1.082342
C14	C16	1.387476
C15	C17	1.388022
C15	H36	1.082671
C16	C17	1.388509
C16	H37	1.082582
C17	H38	1.082463

Solvation input


CPCM Dielectric	-0.01927158Eh
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	-1074.42227066	Eh
Nuclear Repulsion	1350.44920184	Eh
Electronic Energy	-2424.87147249	Eh
One Electron Energy	-4149.59950316	Eh
Two Electron Energy	1724.72803067	Eh
Potential Energy	-2144.97676641	Eh
Kinetic Energy	1070.55449575	Eh
Virial Ratio	2.00361287
Dispersion correction	-0.017098020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.85720	16.66587	-1.19133
y	1.62023	-2.55415	-0.93393
z	7.73699	-7.67623	0.06076
μ [Debye]			3.85079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42227066	Eh
Final Single Point Energy	-1074.43936868
CPCM Dielectric	-0.01927158	Eh
Nuclear Repulsion	1350.44920184	Eh
Dispersion correction	-0.017098020	Eh

Report data

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