prosulfocarb_CONF149_octanol

Title:	prosulfocarb_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366026
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_CONF149_octanol
S	-0.161770	-1.191652	1.023873
O	-0.377166	1.381134	1.591320
N	-2.228495	0.432857	0.686055
C	-3.009012	1.660984	0.808204
C	-2.860554	-0.707554	0.036740
C	-3.169105	2.440292	-0.490874
C	-2.506521	-0.886312	-1.436104
C	-0.958085	0.418162	1.123626
C	-1.857653	2.889717	-1.113542
C	-3.151405	-2.139934	-2.004686
C	1.503445	-0.800076	1.641915
C	2.501540	-0.582456	0.544863
C	2.547940	0.619913	-0.159707
C	3.403588	-1.588641	0.213222
C	3.480520	0.809440	-1.168233
C	4.337270	-1.401029	-0.797864
C	4.379104	-0.200256	-1.491042
H	-2.545039	2.293024	1.563073
H	-3.993668	1.384751	1.192120
H	-3.938953	-0.572329	0.137060
H	-2.634052	-1.622717	0.591728
H	-3.743588	1.852567	-1.211446
H	-3.785476	3.313967	-0.261917
H	-2.836900	-0.012204	-2.001268
H	-1.422494	-0.944100	-1.554770
H	-2.039572	3.459815	-2.025627
H	-1.290066	3.528728	-0.435144
H	-1.221633	2.045250	-1.384861
H	-4.238718	-2.111572	-1.908699
H	-2.919825	-2.254350	-3.064022
H	-2.798094	-3.037162	-1.492712
H	1.424711	0.064085	2.300263
H	1.788280	-1.653044	2.258447
H	1.854966	1.415405	0.084976
H	3.379323	-2.528298	0.752891
H	3.508356	1.750781	-1.702367
H	5.033489	-2.193829	-1.040485
H	5.108572	-0.049464	-2.276543

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	1.818859
S1	C8	1.798769
O2	C8	1.217998
N3	C4	1.460282
N3	C5	1.456587
N3	C8	1.343736
C4	H18	1.088381
C4	H19	1.092357
C4	C6	1.523337
C5	H21	1.094001
C5	H20	1.091464
C5	C7	1.525308
C6	H23	1.093454
C6	H22	1.093012
C6	C9	1.519738
C7	H24	1.092074
C7	H25	1.092033
C7	C10	1.520108
C9	H27	1.091198
C9	H26	1.090874
C9	H28	1.091449
C10	H31	1.091771
C10	H30	1.090373
C10	H29	1.091910
C11	C12	1.499025
C11	H33	1.090320
C11	H32	1.089218
C12	C14	1.391433
C12	C13	1.394368
C13	H34	1.083001
C13	C15	1.386633
C14	C16	1.388976
C14	H35	1.083876
C15	H36	1.082680
C15	C17	1.389656
C16	C17	1.387120
C16	H37	1.082644
C17	H38	1.082531

Solvation input


CPCM Dielectric	-0.01904094Eh
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	-1074.42192356	Eh
Nuclear Repulsion	1353.54716363	Eh
Electronic Energy	-2427.96908719	Eh
One Electron Energy	-4155.70855522	Eh
Two Electron Energy	1727.73946803	Eh
Potential Energy	-2144.97156460	Eh
Kinetic Energy	1070.54964104	Eh
Virial Ratio	2.00361710
Dispersion correction	-0.017280623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92904	14.77305	-1.15599
y	3.89132	-4.47801	-0.58668
z	-11.14438	10.46047	-0.68391
μ [Debye]			3.72548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42192356	Eh
Final Single Point Energy	-1074.43920419
CPCM Dielectric	-0.01904094	Eh
Nuclear Repulsion	1353.54716363	Eh
Dispersion correction	-0.017280623	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License