prosulfocarb_CONF269_octanol

Title:	prosulfocarb_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366000
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_CONF269_octanol
S	0.197264	-0.164657	-0.149890
O	-0.772112	2.278932	-0.171498
N	-2.321852	0.638648	0.084707
C	-3.437847	1.576163	0.144538
C	-2.658443	-0.774690	0.147008
C	-3.914438	1.857020	1.564402
C	-2.936437	-1.392962	-1.216868
C	-1.070567	1.101414	-0.073511
C	-2.870482	2.502052	2.461334
C	-3.347380	-2.851357	-1.094358
C	1.682654	0.875699	-0.324838
C	2.864229	-0.047428	-0.284907
C	3.433648	-0.408527	0.933772
C	3.382457	-0.587443	-1.458117
C	4.504155	-1.289080	0.978238
C	4.453870	-1.468504	-1.415762
C	5.015546	-1.823556	-0.196978
H	-4.257682	1.151618	-0.439051
H	-3.153234	2.504020	-0.349257
H	-3.541555	-0.872146	0.781727
H	-1.872262	-1.327268	0.666943
H	-4.788079	2.509552	1.486880
H	-4.272212	0.930653	2.022805
H	-3.728125	-0.825992	-1.714350
H	-2.047177	-1.307389	-1.845964
H	-2.004050	1.855782	2.608498
H	-2.516385	3.448964	2.051398
H	-3.287370	2.707588	3.448296
H	-3.550654	-3.286904	-2.072888
H	-2.564002	-3.450009	-0.625868
H	-4.251197	-2.961670	-0.491974
H	1.635780	1.419859	-1.266983
H	1.717321	1.593695	0.493198
H	3.036031	0.003794	1.853784
H	2.944890	-0.316369	-2.411833
H	4.939803	-1.558116	1.931990
H	4.849226	-1.878823	-2.336085
H	5.850243	-2.511802	-0.162887

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	C8	1.793367
S1	C11	1.821903
O2	C8	1.218698
N3	C4	1.458753
N3	C5	1.454201
N3	C8	1.343465
C4	C6	1.523822
C4	H19	1.088925
C4	H18	1.092220
C5	H20	1.091903
C5	C7	1.523056
C5	H21	1.092591
C6	C9	1.519999
C6	H23	1.093751
C6	H22	1.093186
C7	C10	1.520131
C7	H25	1.092643
C7	H24	1.093487
C9	H26	1.090883
C9	H27	1.090905
C9	H28	1.090933
C10	H31	1.091751
C10	H30	1.091581
C10	H29	1.090203
C11	C12	1.499959
C11	H32	1.089011
C11	H33	1.088992
C12	C14	1.391617
C12	C13	1.392770
C13	C15	1.386844
C13	H34	1.083757
C14	H35	1.083753
C14	C16	1.387800
C15	H36	1.082503
C15	C17	1.388639
C16	H37	1.082434
C16	C17	1.388156
C17	H38	1.082388

Solvation input


CPCM Dielectric	-0.02091207Eh
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	-1074.42379068	Eh
Nuclear Repulsion	1316.47272924	Eh
Electronic Energy	-2390.89651992	Eh
One Electron Energy	-4081.38661058	Eh
Two Electron Energy	1690.49009066	Eh
Potential Energy	-2144.97606935	Eh
Kinetic Energy	1070.55227867	Eh
Virial Ratio	2.00361637
Dispersion correction	-0.015674475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73325	18.77634	-0.95691
y	-2.39698	1.27508	-1.12191
z	3.46399	-3.33006	0.13394
μ [Debye]			3.76348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42379068	Eh
Final Single Point Energy	-1074.43946516
CPCM Dielectric	-0.02091207	Eh
Nuclear Repulsion	1316.47272924	Eh
Dispersion correction	-0.015674475	Eh

Report data

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