prosulfocarb_CONF185_octanol

Title:	prosulfocarb_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366017
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_CONF185_octanol
S	-0.037833	-1.172145	0.484339
O	-0.145613	1.433275	0.914397
N	-1.747677	0.626383	-0.464227
C	-2.348189	1.950823	-0.594233
C	-2.403873	-0.504237	-1.104695
C	-3.317274	2.318851	0.522468
C	-3.413220	-1.239041	-0.229993
C	-0.670701	0.502186	0.330646
C	-3.829853	3.740785	0.358162
C	-3.987182	-2.447055	-0.951823
C	1.482270	-0.887735	1.444064
C	2.691050	-0.696467	0.578526
C	3.052903	0.564199	0.108167
C	3.470946	-1.793801	0.220893
C	4.168413	0.720987	-0.702056
C	4.586907	-1.638655	-0.589121
C	4.938644	-0.379402	-1.054945
H	-2.864894	1.975829	-1.554749
H	-1.552286	2.694504	-0.652850
H	-1.647275	-1.202310	-1.472778
H	-2.903021	-0.122506	-1.996709
H	-4.158553	1.622716	0.524735
H	-2.822731	2.215068	1.490629
H	-2.936248	-1.556672	0.700391
H	-4.219730	-0.557864	0.050309
H	-4.562290	3.987150	1.127581
H	-3.019440	4.468145	0.431914
H	-4.313431	3.883795	-0.610274
H	-4.486922	-2.160771	-1.879354
H	-3.206933	-3.166959	-1.206938
H	-4.719861	-2.964198	-0.331788
H	1.315556	-0.046002	2.115351
H	1.589216	-1.779866	2.062653
H	2.461686	1.430094	0.377336
H	3.204714	-2.780173	0.583269
H	4.438018	1.707582	-1.057270
H	5.183410	-2.502539	-0.853931
H	5.809255	-0.255385	-1.686228

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	1.820075
S1	C8	1.796532
O2	C8	1.217953
N3	C4	1.460020
N3	C5	1.455711
N3	C8	1.344294
C4	H18	1.090963
C4	C6	1.523677
C4	H19	1.090852
C5	H20	1.093266
C5	H21	1.091126
C5	C7	1.524409
C6	H23	1.092099
C6	H22	1.091952
C6	C9	1.520405
C7	C10	1.519792
C7	H24	1.092706
C7	H25	1.092259
C9	H27	1.091449
C9	H28	1.091864
C9	H26	1.090489
C10	H31	1.090275
C10	H29	1.091793
C10	H30	1.091849
C11	C12	1.498962
C11	H33	1.090865
C11	H32	1.089465
C12	C14	1.392940
C12	C13	1.393361
C13	C15	1.387590
C13	H34	1.082480
C14	C16	1.387646
C14	H35	1.084032
C15	H36	1.082697
C15	C17	1.388756
C16	C17	1.387959
C16	H37	1.082698
C17	H38	1.082526

Solvation input


CPCM Dielectric	-0.01915587Eh
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	-1074.42246273	Eh
Nuclear Repulsion	1323.43558397	Eh
Electronic Energy	-2397.85804670	Eh
One Electron Energy	-4095.48947094	Eh
Two Electron Energy	1697.63142424	Eh
Potential Energy	-2144.97166232	Eh
Kinetic Energy	1070.54919959	Eh
Virial Ratio	2.00361802
Dispersion correction	-0.015851418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.09077	21.00087	-1.08991
y	4.52105	-5.10500	-0.58395
z	-3.58876	2.83745	-0.75131
μ [Debye]			3.67760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42246273	Eh
Final Single Point Energy	-1074.43831415
CPCM Dielectric	-0.01915587	Eh
Nuclear Repulsion	1323.43558397	Eh
Dispersion correction	-0.015851418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License