prosulfocarb_CONF219_octanol

Title:	prosulfocarb_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366007
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_CONF219_octanol
S	0.203669	0.282159	-1.374774
O	-0.207196	1.673071	0.837264
N	-2.003042	0.526202	0.080908
C	-2.852589	1.118276	1.113328
C	-2.582614	-0.450444	-0.834111
C	-3.304809	2.537398	0.788017
C	-2.306303	-1.900241	-0.451929
C	-0.720623	0.919606	0.028838
C	-4.125892	2.644755	-0.487300
C	-2.871782	-2.302302	0.901443
C	1.879047	0.884155	-0.997291
C	2.711141	-0.140985	-0.288651
C	3.578744	-0.955326	-1.010936
C	2.621668	-0.312394	1.091455
C	4.341199	-1.923266	-0.371355
C	3.382597	-1.279056	1.731904
C	4.244045	-2.089112	1.002748
H	-2.331668	1.099124	2.071391
H	-3.723635	0.472430	1.222325
H	-2.244389	-0.256577	-1.854888
H	-3.658499	-0.275268	-0.851003
H	-3.896506	2.891827	1.636254
H	-2.437463	3.197551	0.726449
H	-2.743135	-2.528891	-1.232221
H	-1.230711	-2.089122	-0.475275
H	-3.558441	2.330533	-1.364929
H	-5.029481	2.033728	-0.436822
H	-4.438799	3.675214	-0.661059
H	-3.953074	-2.157555	0.945659
H	-2.675358	-3.356126	1.103093
H	-2.424584	-1.732259	1.717181
H	2.314966	1.135623	-1.964040
H	1.789364	1.808460	-0.428958
H	3.659818	-0.830769	-2.084661
H	1.954399	0.313979	1.670030
H	5.012763	-2.546336	-0.948339
H	3.304623	-1.398480	2.805163
H	4.838663	-2.842064	1.504030

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	1.819831
S1	C8	1.797437
O2	C8	1.218552
N3	C8	1.342414
N3	C4	1.462249
N3	C5	1.458424
C4	H19	1.089825
C4	H18	1.090693
C4	C6	1.524545
C5	C7	1.524573
C5	H20	1.092688
C5	H21	1.090184
C6	H23	1.091733
C6	H22	1.093266
C6	C9	1.520571
C7	C10	1.520867
C7	H24	1.093105
C7	H25	1.092300
C9	H26	1.091315
C9	H28	1.090848
C9	H27	1.091959
C10	H30	1.090775
C10	H29	1.091833
C10	H31	1.091038
C11	C12	1.498487
C11	H32	1.089892
C11	H33	1.088754
C12	C14	1.393585
C12	C13	1.391970
C13	C15	1.388276
C13	H34	1.083962
C14	H35	1.082747
C14	C16	1.386947
C15	C17	1.387481
C15	H36	1.082647
C16	C17	1.389227
C16	H37	1.082694
C17	H38	1.082493

Solvation input


CPCM Dielectric	-0.01889149Eh
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	-1074.42121150	Eh
Nuclear Repulsion	1349.10946082	Eh
Electronic Energy	-2423.53067232	Eh
One Electron Energy	-4146.83361985	Eh
Two Electron Energy	1723.30294753	Eh
Potential Energy	-2144.97428838	Eh
Kinetic Energy	1070.55307689	Eh
Virial Ratio	2.00361321
Dispersion correction	-0.017090469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.28005	19.15999	-1.12006
y	-1.21295	0.44045	-0.77250
z	2.94505	-3.43704	-0.49200
μ [Debye]			3.67758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4212115	Eh
Final Single Point Energy	-1074.43830196
CPCM Dielectric	-0.01889149	Eh
Nuclear Repulsion	1349.10946082	Eh
Dispersion correction	-0.017090469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License