cycloate_CONF1_octanol

Title:	cycloate_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368421
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_CONF1_octanol
S	-2.641611	0.448179	-0.091236
O	-0.711906	-1.278166	-0.564697
N	-0.025389	0.687854	0.342760
C	1.408610	0.362903	0.262663
C	1.815676	-0.799452	1.168318
C	1.930344	0.185867	-1.163352
C	3.332132	-0.975262	1.159733
C	3.446895	0.009185	-1.149793
C	3.865729	-1.153269	-0.257100
C	-0.356128	2.019480	0.833920
C	-0.949730	-0.165850	-0.129311
C	-0.248653	3.096925	-0.230255
C	-3.544421	-1.030609	-0.622396
C	-3.748842	-2.048457	0.481057
H	1.904861	1.253809	0.659303
H	1.343215	-1.725547	0.836057
H	1.465348	-0.607746	2.185980
H	1.657980	1.058195	-1.763180
H	1.471995	-0.683879	-1.637111
H	3.605214	-1.831618	1.780849
H	3.804692	-0.099076	1.617281
H	3.920002	0.930135	-0.791299
H	3.806725	-0.145289	-2.169809
H	4.954706	-1.244169	-0.241964
H	3.481387	-2.089552	-0.675819
H	-1.353214	2.015411	1.274603
H	0.320477	2.240443	1.660744
H	-0.915469	2.896966	-1.069731
H	-0.519815	4.066111	0.190410
H	0.768429	3.178575	-0.616264
H	-4.503992	-0.644763	-0.970998
H	-3.043198	-1.461558	-1.488023
H	-2.802085	-2.427754	0.862950
H	-4.306156	-1.622715	1.315333
H	-4.317709	-2.898860	0.100146

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	1.800262
S1	C13	1.812184
O2	C11	1.217936
N3	C11	1.343900
N3	C10	1.457345
N3	C4	1.472536
C4	H15	1.094213
C4	C6	1.528747
C4	C5	1.528719
C5	H17	1.093214
C5	H16	1.091453
C5	C7	1.526637
C6	C8	1.526868
C6	H18	1.093129
C6	H19	1.091325
C7	H20	1.092568
C7	C9	1.524411
C7	H21	1.095612
C8	H22	1.095672
C8	H23	1.092599
C8	C9	1.524343
C9	H24	1.092869
C9	H25	1.095295
C10	H27	1.090989
C10	H26	1.090137
C10	C12	1.518192
C12	H30	1.090929
C12	H29	1.090784
C12	H28	1.090572
C13	H32	1.089152
C13	H31	1.091411
C13	C14	1.515061
C14	H35	1.091736
C14	H33	1.089063
C14	H34	1.089895

Solvation input


CPCM Dielectric	-0.01487731Eh
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	-960.10782867	Eh
Nuclear Repulsion	1095.57995009	Eh
Electronic Energy	-2055.68777876	Eh
One Electron Energy	-3488.05299016	Eh
Two Electron Energy	1432.36521140	Eh
Potential Energy	-1916.79542169	Eh
Kinetic Energy	956.68759302	Eh
Virial Ratio	2.00357508
Dispersion correction	-0.015580503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.33798	-9.93882	0.39916
y	0.32740	0.81405	1.14145
z	1.15885	-0.62278	0.53607
μ [Debye]			3.36210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10782867	Eh
Final Single Point Energy	-960.12340917
CPCM Dielectric	-0.01487731	Eh
Nuclear Repulsion	1095.57995009	Eh
Dispersion correction	-0.015580503	Eh

Report data

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