cycloate_CONF2_octanol

Title:	cycloate_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368419
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_CONF2_octanol
S	-2.651863	0.476454	-0.145060
O	-1.041090	-1.245270	1.018521
N	0.005857	0.409525	-0.136666
C	1.333302	-0.144809	0.152374
C	1.943532	-0.821523	-1.074882
C	2.291057	0.888114	0.740950
C	3.277562	-1.473693	-0.721488
C	3.618812	0.225742	1.101919
C	4.244706	-0.472830	-0.099794
C	-0.089243	1.594161	-0.981039
C	-1.077800	-0.242698	0.326299
C	-0.301370	2.896093	-0.224739
C	-3.796283	-0.737062	0.565094
C	-3.969125	-1.984326	-0.277670
H	1.184796	-0.912787	0.912248
H	2.099407	-0.087356	-1.872805
H	1.248406	-1.570278	-1.463533
H	1.845332	1.344662	1.627982
H	2.476897	1.693898	0.023250
H	3.717504	-1.922547	-1.615151
H	3.102057	-2.294368	-0.017905
H	3.452371	-0.504087	1.901368
H	4.304818	0.974342	1.505375
H	5.167684	-0.976878	0.197222
H	4.526099	0.275154	-0.848562
H	0.831892	1.658878	-1.559151
H	-0.879753	1.453758	-1.721889
H	-1.213967	2.882893	0.369927
H	0.532694	3.115300	0.441010
H	-0.383438	3.719304	-0.935857
H	-3.477454	-0.970668	1.579597
H	-4.740308	-0.196121	0.645835
H	-4.685101	-2.655696	0.200339
H	-4.350944	-1.742798	-1.269345
H	-3.033053	-2.527809	-0.396111

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	1.793609
S1	C13	1.812908
O2	C11	1.218880
N3	C10	1.457866
N3	C11	1.346864
N3	C4	1.467290
C4	C6	1.526645
C4	H15	1.090529
C4	C5	1.528555
C5	C7	1.526384
C5	H17	1.093107
C5	H16	1.095436
C6	C8	1.527078
C6	H18	1.092672
C6	H19	1.094951
C7	C9	1.524335
C7	H21	1.095143
C7	H20	1.092544
C8	C9	1.524421
C8	H23	1.092604
C8	H22	1.095204
C9	H25	1.095133
C9	H24	1.092781
C10	H26	1.089445
C10	C12	1.520531
C10	H27	1.092464
C12	H30	1.090917
C12	H28	1.089328
C12	H29	1.089466
C13	H32	1.091018
C13	H31	1.088779
C13	C14	1.515187
C14	H35	1.088868
C14	H34	1.089743
C14	H33	1.091720

Solvation input


CPCM Dielectric	-0.01523903Eh
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	-960.10910418	Eh
Nuclear Repulsion	1089.58104444	Eh
Electronic Energy	-2049.69014862	Eh
One Electron Energy	-3475.81313401	Eh
Two Electron Energy	1426.12298539	Eh
Potential Energy	-1916.80317711	Eh
Kinetic Energy	956.69407293	Eh
Virial Ratio	2.00356962
Dispersion correction	-0.015228169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.06143	-10.44870	0.61272
y	0.81044	0.10936	0.91980
z	-2.27238	1.50380	-0.76858
μ [Debye]			3.42169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.10910418	Eh
Final Single Point Energy	-960.12433235
CPCM Dielectric	-0.01523903	Eh
Nuclear Repulsion	1089.58104444	Eh
Dispersion correction	-0.015228169	Eh

Report data

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