cycloate_CONF5_gas

Title:	cycloate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368424
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_gas
S	-1.487903	-1.453479	0.119760
O	-2.326350	0.990603	0.625769
N	-0.100221	0.831145	0.265095
C	1.081721	0.026887	-0.013065
C	1.965988	0.641903	-1.097859
C	1.882798	-0.278423	1.252833
C	3.156864	-0.264143	-1.398668
C	3.080425	-1.171283	0.944149
C	3.963230	-0.564459	-0.140425
C	0.060728	2.245747	0.581673
C	-1.351349	0.322826	0.367626
C	-0.300400	3.178064	-0.564825
C	-3.289633	-1.628469	0.199160
C	-3.994609	-1.233931	-1.084631
H	0.736409	-0.927747	-0.419661
H	2.338367	1.621281	-0.780191
H	1.373051	0.804948	-2.000526
H	1.228715	-0.756127	1.985824
H	2.233565	0.656390	1.704148
H	3.790527	0.200993	-2.156674
H	2.798273	-1.203276	-1.833095
H	2.723149	-2.152964	0.615496
H	3.658298	-1.344864	1.854303
H	4.791958	-1.236173	-0.374350
H	4.412373	0.362218	0.232878
H	-0.546882	2.485314	1.454521
H	1.098401	2.403154	0.877900
H	-1.343675	3.057633	-0.849068
H	-0.154224	4.215647	-0.261785
H	0.319112	2.997051	-1.442650
H	-3.445095	-2.685138	0.421818
H	-3.655698	-1.055845	1.049469
H	-3.623514	-1.808350	-1.932506
H	-5.066687	-1.417889	-0.996250
H	-3.855168	-0.176270	-1.296921

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	1.798706
S1	C13	1.811948
O2	C11	1.209624
N3	C11	1.354335
N3	C10	1.458501
N3	C4	1.456431
C4	H15	1.093566
C4	C5	1.528709
C4	C6	1.528868
C5	C7	1.526300
C5	H16	1.094879
C5	H17	1.092230
C6	C8	1.525384
C6	H18	1.092383
C6	H19	1.095718
C7	H20	1.091995
C7	C9	1.524333
C7	H21	1.095119
C8	H23	1.091993
C8	C9	1.524428
C8	H22	1.095151
C9	H24	1.092113
C9	H25	1.095361
C10	H26	1.090159
C10	C12	1.521212
C10	H27	1.090547
C12	H29	1.090770
C12	H28	1.087989
C12	H30	1.089558
C13	H31	1.091006
C13	H32	1.088544
C13	C14	1.516829
C14	H35	1.087730
C14	H34	1.091331
C14	H33	1.089294

Total SCF energy

	Value	Units
Total Energy	-960.09429304	Eh
Nuclear Repulsion	1097.86460396	Eh
Electronic Energy	-2057.95889700	Eh
One Electron Energy	-3492.02457398	Eh
Two Electron Energy	1434.06567698	Eh
Potential Energy	-1916.81761400	Eh
Kinetic Energy	956.72332095	Eh
Virial Ratio	2.00352346
Dispersion correction	-0.015654500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33146	-8.36734	0.96412
y	3.82638	-3.96889	-0.14250
z	-4.05970	3.86239	-0.19731
μ [Debye]			2.52747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.09429304	Eh
Final Single Point Energy	-960.10994754
Nuclear Repulsion	1097.86460396	Eh
Dispersion correction	-0.015654500	Eh

Report data

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