cycloate_CONF8_octanol

Title:	cycloate_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368415
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_CONF8_octanol
S	-1.439827	-1.362924	0.376761
O	-2.386174	1.054507	-0.042094
N	-0.157872	0.843576	-0.413609
C	1.055560	0.033397	-0.256041
C	2.167947	0.423338	-1.225357
C	1.581546	0.027629	1.181016
C	3.339640	-0.547299	-1.095740
C	2.754336	-0.936581	1.321371
C	3.866797	-0.607026	0.333060
C	-0.067894	2.255835	-0.775442
C	-1.372533	0.378204	-0.058020
C	0.255218	3.184981	0.382433
C	-3.228245	-1.586066	0.568864
C	-3.973762	-1.707085	-0.744423
H	0.784663	-0.994868	-0.520646
H	2.526082	1.435154	-1.011834
H	1.792814	0.422175	-2.251857
H	0.783243	-0.248723	1.873540
H	1.903260	1.036415	1.455298
H	4.135903	-0.244661	-1.779717
H	3.022820	-1.546613	-1.412491
H	2.403697	-1.960558	1.151854
H	3.134922	-0.906941	2.345053
H	4.669552	-1.344844	0.406507
H	4.308628	0.360127	0.595880
H	0.679303	2.362534	-1.559333
H	-1.013644	2.547881	-1.226393
H	0.230249	4.219663	0.036940
H	-0.470612	3.086201	1.189756
H	1.248038	3.003002	0.792157
H	-3.317351	-2.508801	1.144738
H	-3.623854	-0.785488	1.191971
H	-5.035208	-1.876204	-0.553587
H	-3.884565	-0.804423	-1.345939
H	-3.603952	-2.546153	-1.332897

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	1.795853
S1	C13	1.812494
O2	C11	1.218650
N3	C11	1.348487
N3	C10	1.460649
N3	C4	1.467527
C4	C5	1.526117
C4	C6	1.530303
C4	H15	1.095778
C5	H16	1.094360
C5	H17	1.092899
C5	C7	1.527024
C6	H18	1.092359
C6	H19	1.093791
C6	C8	1.524742
C7	H20	1.092451
C7	C9	1.524117
C7	H21	1.095141
C8	H23	1.092542
C8	H22	1.095542
C8	C9	1.524118
C9	H24	1.092788
C9	H25	1.095296
C10	H26	1.088197
C10	H27	1.087700
C10	C12	1.519338
C12	H28	1.091126
C12	H29	1.090118
C12	H30	1.089349
C13	H31	1.091334
C13	H32	1.088896
C13	C14	1.514980
C14	H34	1.088382
C14	H33	1.091644
C14	H35	1.089539

Solvation input


CPCM Dielectric	-0.01532728Eh
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	-960.10735410	Eh
Nuclear Repulsion	1101.85345364	Eh
Electronic Energy	-2061.96080774	Eh
One Electron Energy	-3500.24602435	Eh
Two Electron Energy	1438.28521661	Eh
Potential Energy	-1916.80362178	Eh
Kinetic Energy	956.69626768	Eh
Virial Ratio	2.00356549
Dispersion correction	-0.015764341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.94423	-8.52058	1.42365
y	2.71072	-2.99752	-0.28681
z	-0.80862	0.63407	-0.17455
μ [Debye]			3.71789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.1073541	Eh
Final Single Point Energy	-960.12311844
CPCM Dielectric	-0.01532728	Eh
Nuclear Repulsion	1101.85345364	Eh
Dispersion correction	-0.015764341	Eh

Report data

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