prosulfocarb_CONF73_octanol

Title:	prosulfocarb_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365969
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_CONF73_octanol
S	-0.078734	-0.916548	1.203819
O	-0.060214	1.696486	0.792845
N	-1.892058	0.617271	0.022612
C	-2.489867	1.853620	-0.465228
C	-2.643676	-0.608540	-0.190161
C	-3.347158	2.551012	0.582033
C	-2.313965	-1.294673	-1.508533
C	-0.694714	0.670566	0.623646
C	-3.989061	3.813332	0.030113
C	-3.135579	-2.558939	-1.697974
C	1.607044	-0.464782	1.720774
C	2.610623	-0.614792	0.617488
C	2.906743	0.441934	-0.240829
C	3.259546	-1.833095	0.428778
C	3.830110	0.280771	-1.264466
C	4.183655	-1.995320	-0.593479
C	4.471519	-0.937268	-1.444827
H	-3.097185	1.600104	-1.336455
H	-1.705910	2.522046	-0.821360
H	-3.704028	-0.349035	-0.158901
H	-2.495984	-1.295044	0.646930
H	-4.122889	1.863977	0.931839
H	-2.731322	2.796182	1.450856
H	-2.500543	-0.600837	-2.332827
H	-1.248184	-1.534171	-1.535842
H	-3.236204	4.540096	-0.281166
H	-4.616327	3.596655	-0.837032
H	-4.619530	4.295057	0.778150
H	-4.206222	-2.344965	-1.694989
H	-2.901265	-3.043370	-2.646155
H	-2.941447	-3.282186	-0.903485
H	1.587086	0.543846	2.129910
H	1.833844	-1.144145	2.542974
H	2.416558	1.397797	-0.108530
H	3.041294	-2.662609	1.091665
H	4.051280	1.111833	-1.922229
H	4.680892	-2.948360	-0.722863
H	5.193672	-1.060250	-2.241871

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	1.798600
S1	C11	1.820215
O2	C8	1.218085
N3	C4	1.457368
N3	C5	1.453552
N3	C8	1.340789
C4	H19	1.090051
C4	H18	1.091853
C4	C6	1.522517
C5	C7	1.522364
C5	H21	1.092622
C5	H20	1.092093
C6	C9	1.519904
C6	H23	1.092802
C6	H22	1.093682
C7	H24	1.093472
C7	C10	1.519640
C7	H25	1.092700
C9	H28	1.090463
C9	H26	1.091730
C9	H27	1.091949
C10	H30	1.090240
C10	H29	1.091820
C10	H31	1.091781
C11	C12	1.498971
C11	H32	1.088633
C11	H33	1.090406
C12	C13	1.393221
C12	C14	1.393189
C13	C15	1.387953
C13	H34	1.082339
C14	C16	1.387553
C14	H35	1.084042
C15	H36	1.082697
C15	C17	1.388364
C16	H37	1.082714
C16	C17	1.388212
C17	H38	1.082547

Solvation input


CPCM Dielectric	-0.01941077Eh
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	-1074.42405340	Eh
Nuclear Repulsion	1327.83465986	Eh
Electronic Energy	-2402.25871326	Eh
One Electron Energy	-4104.28137836	Eh
Two Electron Energy	1702.02266510	Eh
Potential Energy	-2144.97870465	Eh
Kinetic Energy	1070.55465125	Eh
Virial Ratio	2.00361439
Dispersion correction	-0.015740263	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.98398	18.82141	-1.16257
y	3.64752	-4.38678	-0.73926
z	-7.71239	7.16880	-0.54359
μ [Debye]			3.76459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4240534	Eh
Final Single Point Energy	-1074.43979366
CPCM Dielectric	-0.01941077	Eh
Nuclear Repulsion	1327.83465986	Eh
Dispersion correction	-0.015740263	Eh

Report data

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