cycloate_CONF3_octanol

Title:	cycloate_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368418
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
cycloate_CONF3_octanol
S	-2.632385	0.476108	-0.348153
O	-0.712946	-1.315080	-0.516901
N	0.005518	0.814118	-0.184467
C	1.424684	0.446142	-0.051955
C	1.723203	-0.466441	1.137844
C	2.033483	-0.087539	-1.348662
C	3.229801	-0.662504	1.285787
C	3.535733	-0.302046	-1.183372
C	3.846828	-1.207439	0.002930
C	-0.315255	2.219754	0.026351
C	-0.936014	-0.128586	-0.357564
C	-0.439565	2.591900	1.493062
C	-3.536393	-1.083845	-0.535629
C	-3.670162	-1.872356	0.751148
H	1.926612	1.395257	0.159879
H	1.247235	-1.439793	1.007409
H	1.307800	-0.026508	2.048418
H	1.842411	0.620487	-2.159447
H	1.561344	-1.030663	-1.630272
H	3.431797	-1.336097	2.121967
H	3.702337	0.293228	1.538338
H	4.029534	0.665313	-1.038839
H	3.948742	-0.723862	-2.102761
H	4.927982	-1.316659	0.119820
H	3.451966	-2.210568	-0.191538
H	0.471852	2.808572	-0.446707
H	-1.226413	2.480564	-0.513026
H	-0.690882	3.648489	1.593291
H	-1.222562	2.012657	1.983408
H	0.495270	2.422750	2.029616
H	-4.518027	-0.779077	-0.901992
H	-3.071503	-1.669988	-1.327103
H	-4.239403	-2.785674	0.566951
H	-2.700566	-2.161621	1.153308
H	-4.197954	-1.299615	1.513651

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	1.800949
S1	C13	1.812686
O2	C11	1.217750
N3	C11	1.343553
N3	C10	1.457104
N3	C4	1.472073
C4	C5	1.528903
C4	H15	1.094360
C4	C6	1.528692
C5	H17	1.093273
C5	C7	1.526488
C5	H16	1.091317
C6	C8	1.526463
C6	H18	1.093244
C6	H19	1.091651
C7	H20	1.092578
C7	C9	1.524270
C7	H21	1.095671
C8	H22	1.095679
C8	C9	1.524411
C8	H23	1.092603
C9	H24	1.092926
C9	H25	1.095446
C10	C12	1.518284
C10	H27	1.090485
C10	H26	1.090884
C12	H30	1.091063
C12	H28	1.090682
C12	H29	1.090434
C13	H32	1.089090
C13	H31	1.091197
C13	C14	1.515071
C14	H33	1.091840
C14	H34	1.088817
C14	H35	1.089958

Solvation input


CPCM Dielectric	-0.01482735Eh
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	-960.10766819	Eh
Nuclear Repulsion	1097.13545027	Eh
Electronic Energy	-2057.24311846	Eh
One Electron Energy	-3491.15304334	Eh
Two Electron Energy	1433.90992488	Eh
Potential Energy	-1916.79573405	Eh
Kinetic Energy	956.68806586	Eh
Virial Ratio	2.00357442
Dispersion correction	-0.015645758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.10857	-9.68738	0.42119
y	-0.30216	1.51737	1.21521
z	5.34833	-5.01039	0.33794
μ [Debye]			3.38005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10766819	Eh
Final Single Point Energy	-960.12331395
CPCM Dielectric	-0.01482735	Eh
Nuclear Repulsion	1097.13545027	Eh
Dispersion correction	-0.015645758	Eh

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