octhilinone_CONF35_octanol

Title:	octhilinone_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380198
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF35_octanol
S	-1.447783	0.840634	1.114071
O	-2.415905	-0.070269	-2.409881
N	-1.843519	-0.164077	-0.192192
C	2.061583	-2.159638	-0.723892
C	0.609009	-1.767433	-0.988217
C	2.717377	-1.460203	0.467150
C	-0.333380	-2.101383	0.160416
C	2.669779	0.061671	0.402774
C	-1.758068	-1.606580	-0.050133
C	3.397357	0.738288	1.557738
C	3.284604	2.254844	1.511349
C	-2.132004	0.496499	-1.362454
C	-2.040449	1.929543	-1.118525
C	-1.684927	2.230967	0.138791
H	2.646503	-1.947185	-1.624059
H	2.122518	-3.242701	-0.576359
H	0.262569	-2.277110	-1.892145
H	0.559655	-0.698828	-1.215255
H	3.761674	-1.783719	0.523532
H	2.258213	-1.795995	1.402532
H	0.050371	-1.701187	1.103999
H	-0.380956	-3.185396	0.298007
H	1.629432	0.402681	0.402458
H	3.098889	0.401542	-0.546928
H	-2.397038	-1.921370	0.777194
H	-2.185224	-2.030136	-0.958324
H	2.990109	0.372573	2.505796
H	4.452382	0.446962	1.548982
H	3.709436	2.658752	0.589853
H	2.241118	2.575106	1.556696
H	3.807118	2.725148	2.345923
H	-2.237927	2.656699	-1.891823
H	-1.544576	3.210820	0.571988

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	N3	1.694808
S1	C14	1.714769
O2	C12	1.224308
N3	C12	1.374444
N3	C9	1.451998
C4	C5	1.527633
C4	C6	1.529005
C4	H15	1.094335
C4	H16	1.094762
C5	C7	1.522819
C5	H17	1.094019
C5	H18	1.093572
C6	H20	1.094773
C6	H19	1.094714
C6	C8	1.523978
C7	H22	1.093745
C7	H21	1.094427
C7	C9	1.522792
C8	H24	1.096167
C8	H23	1.094810
C8	C10	1.523523
C9	H26	1.089345
C9	H25	1.091717
C10	H28	1.094543
C10	C11	1.521449
C10	H27	1.094720
C11	H29	1.092144
C11	H30	1.092468
C11	H31	1.091201
C12	C13	1.456537
C13	C14	1.340931
C13	H32	1.079696
C14	H33	1.080495

Solvation input


CPCM Dielectric	-0.02041910Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-958.86400854	Eh
Nuclear Repulsion	1047.79189340	Eh
Electronic Energy	-2006.65590194	Eh
One Electron Energy	-3389.92402545	Eh
Two Electron Energy	1383.26812351	Eh
Potential Energy	-1914.37378885	Eh
Kinetic Energy	955.50978031	Eh
Virial Ratio	2.00351041
Dispersion correction	-0.014651586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66193	-22.96605	0.69587
y	-4.98737	5.46740	0.48003
z	4.60137	-2.70227	1.89910
μ [Debye]			5.28379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86400854	Eh
Final Single Point Energy	-958.87866013
CPCM Dielectric	-0.0204191	Eh
Nuclear Repulsion	1047.7918934	Eh
Dispersion correction	-0.014651586	Eh

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