octhilinone_CONF498_octanol

Title:	octhilinone_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380165
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_CONF498_octanol
S	-2.024704	1.776102	0.232058
O	-3.463110	-1.449751	-1.072860
N	-2.132256	0.109235	-0.047744
C	2.567770	-1.488739	-0.843080
C	1.299244	-1.571781	0.001868
C	3.296544	-0.146361	-0.796314
C	0.220173	-0.583335	-0.421973
C	3.742358	0.305907	0.591879
C	-1.061126	-0.774252	0.376066
C	4.724504	-0.640394	1.272239
C	5.247098	-0.097573	2.593443
C	-3.235363	-0.286534	-0.763870
C	-4.040509	0.889784	-1.059233
C	-3.504416	2.028023	-0.593391
H	2.311443	-1.709099	-1.884337
H	3.248328	-2.287104	-0.533702
H	1.538579	-1.424800	1.060186
H	0.899409	-2.587882	-0.072620
H	2.666308	0.631221	-1.238242
H	4.176363	-0.210749	-1.444852
H	0.000921	-0.708725	-1.486622
H	0.579390	0.442581	-0.296760
H	2.871861	0.453478	1.240562
H	4.208009	1.292711	0.500134
H	-0.880247	-0.628907	1.444007
H	-1.436565	-1.790455	0.256470
H	4.252002	-1.611433	1.446548
H	5.566045	-0.831295	0.598038
H	5.768868	0.851995	2.455976
H	4.434957	0.075425	3.302919
H	5.947883	-0.790155	3.062800
H	-4.969403	0.828268	-1.605585
H	-3.898177	3.030287	-0.680955

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	C14	1.713003
S1	N3	1.693606
O2	C12	1.224915
N3	C12	1.373432
N3	C9	1.451717
C4	C6	1.528161
C4	H16	1.093737
C4	H15	1.094750
C4	C5	1.526431
C5	H17	1.094953
C5	C7	1.523503
C5	H18	1.094476
C6	C8	1.526557
C6	H19	1.094135
C6	H20	1.094910
C7	H21	1.094199
C7	C9	1.521526
C7	H22	1.094175
C8	H23	1.095597
C8	H24	1.095002
C8	C10	1.524135
C9	H25	1.092859
C9	H26	1.089920
C10	H28	1.095071
C10	H27	1.093873
C10	C11	1.520967
C11	H29	1.092163
C11	H30	1.092180
C11	H31	1.091359
C12	C13	1.455755
C13	C14	1.341638
C13	H32	1.079411
C14	H33	1.080393

Solvation input


CPCM Dielectric	-0.02049845Eh
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	-958.86361512	Eh
Nuclear Repulsion	990.77572174	Eh
Electronic Energy	-1949.63933686	Eh
One Electron Energy	-3275.75170382	Eh
Two Electron Energy	1326.11236696	Eh
Potential Energy	-1914.37469898	Eh
Kinetic Energy	955.51108386	Eh
Virial Ratio	2.00350863
Dispersion correction	-0.012637228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.09535	-34.20314	0.89220
y	-6.60215	8.38322	1.78107
z	5.71626	-5.12966	0.58660
μ [Debye]			5.27833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86361512	Eh
Final Single Point Energy	-958.87625235
CPCM Dielectric	-0.02049845	Eh
Nuclear Repulsion	990.77572174	Eh
Dispersion correction	-0.012637228	Eh

Report data

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