prosulfocarb_CONF10_octanol

Title:	prosulfocarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366048
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_CONF10_octanol
S	-0.188873	-1.620275	0.156558
O	-0.496685	0.492729	1.692781
N	-2.003003	0.336309	0.010122
C	-2.627087	1.606965	0.367988
C	-2.578700	-0.357438	-1.130881
C	-2.145944	2.775075	-0.486145
C	-3.875741	-1.093537	-0.812072
C	-0.944360	-0.087883	0.720644
C	-0.652853	3.051651	-0.403629
C	-3.740588	-2.177475	0.243866
C	1.384215	-1.559466	1.072826
C	2.414420	-0.702640	0.400725
C	2.634250	0.613710	0.799436
C	3.167146	-1.217059	-0.653878
C	3.578323	1.399564	0.151332
C	4.113124	-0.435041	-1.299056
C	4.318625	0.879919	-0.900793
H	-2.448532	1.809668	1.422460
H	-3.706810	1.495167	0.253615
H	-1.848843	-1.049347	-1.552641
H	-2.764792	0.381978	-1.913127
H	-2.430679	2.610033	-1.529130
H	-2.702893	3.658243	-0.161447
H	-4.641662	-0.375308	-0.506994
H	-4.233298	-1.530308	-1.748029
H	-0.333702	3.255191	0.619451
H	-0.060219	2.215964	-0.779896
H	-0.392875	3.922645	-1.007109
H	-3.404123	-1.774960	1.200694
H	-4.701405	-2.663037	0.420637
H	-3.033966	-2.951181	-0.059874
H	1.186618	-1.246931	2.096598
H	1.709855	-2.600266	1.108969
H	2.068352	1.029326	1.622493
H	3.013829	-2.242366	-0.971065
H	3.735420	2.421448	0.472925
H	4.692985	-0.853401	-2.112029
H	5.055769	1.492820	-1.403581

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	1.821497
S1	C8	1.799216
O2	C8	1.217610
N3	C8	1.343691
N3	C4	1.460177
N3	C5	1.454166
C4	H18	1.088523
C4	H19	1.091504
C4	C6	1.524966
C5	H20	1.090555
C5	C7	1.525056
C5	H21	1.092371
C6	H23	1.093438
C6	C9	1.520731
C6	H22	1.093678
C7	H24	1.093417
C7	H25	1.092992
C7	C10	1.519274
C9	H28	1.091058
C9	H27	1.091405
C9	H26	1.090861
C10	H29	1.091213
C10	H30	1.090957
C10	H31	1.090960
C11	H33	1.091152
C11	H32	1.088500
C11	C12	1.499064
C12	C13	1.392865
C12	C14	1.394063
C13	C15	1.388841
C13	H34	1.081850
C14	C16	1.386608
C14	H35	1.084144
C15	H36	1.082750
C15	C17	1.387460
C16	H37	1.082677
C16	C17	1.389231
C17	H38	1.082509

Solvation input


CPCM Dielectric	-0.01922095Eh
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	-1074.42143553	Eh
Nuclear Repulsion	1371.73091992	Eh
Electronic Energy	-2446.15235545	Eh
One Electron Energy	-4192.32180414	Eh
Two Electron Energy	1746.16944868	Eh
Potential Energy	-2144.96872567	Eh
Kinetic Energy	1070.54729014	Eh
Virial Ratio	2.00361885
Dispersion correction	-0.018231280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.56017	13.60493	-0.95525
y	6.62088	-6.64876	-0.02789
z	-4.57944	3.38969	-1.18975
μ [Debye]			3.87888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42143553	Eh
Final Single Point Energy	-1074.43966681
CPCM Dielectric	-0.01922095	Eh
Nuclear Repulsion	1371.73091992	Eh
Dispersion correction	-0.018231280	Eh

Report data

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