prosulfocarb_CONF75_octanol

Title:	prosulfocarb_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365968
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_CONF75_octanol
S	-0.099268	-1.450660	0.117079
O	-0.568108	0.629260	1.675301
N	-2.096516	0.291821	0.033371
C	-2.840628	1.500745	0.376126
C	-2.575632	-0.484755	-1.102533
C	-2.508848	2.685362	-0.524896
C	-3.353693	-1.743394	-0.730352
C	-0.978798	-0.002135	0.717670
C	-1.050367	3.114880	-0.496048
C	-4.586840	-1.489217	0.121589
C	1.414987	-1.378050	1.123702
C	2.538634	-0.667907	0.431453
C	3.517617	-1.398682	-0.235965
C	2.620577	0.723712	0.426547
C	4.557750	-0.757588	-0.895557
C	3.657885	1.365591	-0.233622
C	4.629838	0.628050	-0.897920
H	-2.651911	1.752527	1.418438
H	-3.904194	1.272228	0.298381
H	-1.741460	-0.738474	-1.761280
H	-3.217330	0.174007	-1.689559
H	-2.803237	2.457150	-1.553526
H	-3.145000	3.516554	-0.208726
H	-3.648054	-2.222553	-1.667706
H	-2.697672	-2.453890	-0.222579
H	-0.896978	3.990016	-1.129114
H	-0.724910	3.378388	0.511305
H	-0.386907	2.332572	-0.869460
H	-5.285905	-0.810856	-0.371661
H	-5.118463	-2.422248	0.314067
H	-4.331820	-1.060728	1.092012
H	1.166153	-0.924520	2.082265
H	1.676588	-2.418721	1.314800
H	3.467722	-2.481572	-0.237935
H	1.872461	1.310297	0.944405
H	5.312091	-1.342851	-1.406117
H	3.709094	2.447110	-0.227005
H	5.439958	1.130997	-1.410338

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	1.819761
S1	C8	1.797917
O2	C8	1.218353
N3	C8	1.343119
N3	C4	1.460370
N3	C5	1.457018
C4	H18	1.088771
C4	H19	1.090613
C4	C6	1.524872
C5	H20	1.092778
C5	C7	1.525801
C5	H21	1.091029
C6	H23	1.093404
C6	C9	1.520686
C6	H22	1.093995
C7	H24	1.093103
C7	H25	1.092246
C7	C10	1.520217
C9	H26	1.090946
C9	H28	1.091614
C9	H27	1.090926
C10	H29	1.091861
C10	H31	1.091036
C10	H30	1.090971
C11	H33	1.089931
C11	H32	1.089243
C11	C12	1.498698
C12	C13	1.392080
C12	C14	1.394038
C13	C15	1.388503
C13	H34	1.084041
C14	H35	1.082560
C14	C16	1.387025
C15	C17	1.387514
C15	H36	1.082698
C16	C17	1.389227
C16	H37	1.082751
C17	H38	1.082507

Solvation input


CPCM Dielectric	-0.01892473Eh
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	-1074.42125370	Eh
Nuclear Repulsion	1356.80570200	Eh
Electronic Energy	-2431.22695569	Eh
One Electron Energy	-4162.28374051	Eh
Two Electron Energy	1731.05678482	Eh
Potential Energy	-2144.97197096	Eh
Kinetic Energy	1070.55071727	Eh
Virial Ratio	2.00361546
Dispersion correction	-0.017570616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.88812	15.92338	-0.96473
y	6.53069	-6.73236	-0.20167
z	-4.70888	3.57077	-1.13810
μ [Debye]			3.82679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4212537	Eh
Final Single Point Energy	-1074.43882431
CPCM Dielectric	-0.01892473	Eh
Nuclear Repulsion	1356.805702	Eh
Dispersion correction	-0.017570616	Eh

Report data

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