cycloate_CONF5_octanol

Title:	cycloate_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368417
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_CONF5_octanol
S	-1.494065	-1.441208	0.117109
O	-2.320132	0.995685	0.669507
N	-0.098498	0.832453	0.288747
C	1.087554	0.026555	0.004937
C	1.955068	0.632082	-1.097163
C	1.902624	-0.253799	1.266434
C	3.138499	-0.282336	-1.402571
C	3.091042	-1.157711	0.954415
C	3.960642	-0.574473	-0.153051
C	0.072540	2.252189	0.593015
C	-1.340831	0.326451	0.389265
C	-0.317479	3.176635	-0.548037
C	-3.296481	-1.629065	0.171965
C	-3.991542	-1.234849	-1.115279
H	0.743507	-0.935413	-0.383708
H	2.333172	1.613141	-0.793610
H	1.353095	0.783836	-1.996122
H	1.260862	-0.717267	2.020315
H	2.263417	0.688719	1.692398
H	3.764618	0.176316	-2.171391
H	2.770397	-1.223596	-1.824721
H	2.723924	-2.143527	0.649026
H	3.681812	-1.315667	1.859791
H	4.777241	-1.260156	-0.392000
H	4.426092	0.351820	0.200625
H	-0.498235	2.499369	1.488599
H	1.119105	2.409897	0.850843
H	-1.363800	3.058191	-0.826838
H	-0.172341	4.214797	-0.244854
H	0.291793	3.002188	-1.434806
H	-3.444634	-2.690658	0.377636
H	-3.684728	-1.083280	1.030061
H	-3.636968	-1.830837	-1.956076
H	-5.066560	-1.399905	-1.020147
H	-3.838156	-0.183597	-1.355069

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	1.795040
S1	C13	1.813009
O2	C11	1.218786
N3	C11	1.345189
N3	C10	1.462013
N3	C4	1.461759
C4	H15	1.093067
C4	C6	1.527846
C4	C5	1.527700
C5	H16	1.094342
C5	H17	1.092487
C5	C7	1.526415
C6	H19	1.095426
C6	C8	1.525369
C6	H18	1.093159
C7	C9	1.523996
C7	H21	1.095299
C7	H20	1.092461
C8	H22	1.095386
C8	H23	1.092550
C8	C9	1.524090
C9	H24	1.092745
C9	H25	1.095331
C10	H26	1.090391
C10	C12	1.519446
C10	H27	1.089333
C12	H29	1.091222
C12	H28	1.089287
C12	H30	1.089956
C13	H31	1.091435
C13	H32	1.088552
C13	C14	1.515095
C14	H35	1.089108
C14	H34	1.091768
C14	H33	1.089892

Solvation input


CPCM Dielectric	-0.01568224Eh
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	-960.11002891	Eh
Nuclear Repulsion	1097.06411261	Eh
Electronic Energy	-2057.17414152	Eh
One Electron Energy	-3490.64553688	Eh
Two Electron Energy	1433.47139536	Eh
Potential Energy	-1916.80147893	Eh
Kinetic Energy	956.69145002	Eh
Virial Ratio	2.00357333
Dispersion correction	-0.015660399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32558	-7.90748	1.41810
y	3.75171	-4.00395	-0.25223
z	-4.23508	3.90619	-0.32888
μ [Debye]			3.75534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.11002891	Eh
Final Single Point Energy	-960.12568931
CPCM Dielectric	-0.01568224	Eh
Nuclear Repulsion	1097.06411261	Eh
Dispersion correction	-0.015660399	Eh

Report data

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