octhilinone_CONF450_octanol

Title:	octhilinone_CONF450_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380174
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_CONF450_octanol
S	-2.731748	-0.054002	1.050704
O	-1.359516	0.555173	-2.404405
N	-2.029252	-0.430562	-0.444820
C	1.087486	0.004471	0.611135
C	0.946106	-1.207647	-0.307663
C	2.088182	1.044218	0.112387
C	-0.239063	-2.119669	0.023748
C	3.518724	0.549022	-0.088022
C	-1.536364	-1.772661	-0.696569
C	4.189760	0.032896	1.179576
C	5.650933	-0.331791	0.959656
C	-1.861829	0.639152	-1.290736
C	-2.379556	1.831959	-0.634252
C	-2.856387	1.593968	0.596785
H	1.362384	-0.339333	1.613549
H	0.123699	0.504301	0.733956
H	1.863625	-1.798719	-0.250350
H	0.871769	-0.878357	-1.348862
H	2.101710	1.883540	0.815370
H	1.720222	1.452093	-0.834756
H	-0.403891	-2.148315	1.105710
H	-0.007702	-3.147777	-0.265531
H	4.113746	1.376219	-0.488872
H	3.545213	-0.230597	-0.856098
H	-2.317952	-2.486670	-0.429076
H	-1.398450	-1.850816	-1.774687
H	4.118372	0.794501	1.962907
H	3.654945	-0.842502	1.559390
H	6.229582	0.531201	0.623489
H	6.115858	-0.700292	1.875560
H	5.757652	-1.111554	0.202534
H	-2.366351	2.800641	-1.110450
H	-3.294445	2.302384	1.284760

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	1.713879
S1	N3	1.694665
O2	C12	1.224594
N3	C9	1.451739
N3	C12	1.374006
C4	C5	1.527550
C4	H15	1.094808
C4	C6	1.526832
C4	H16	1.092612
C5	H17	1.092928
C5	C7	1.531745
C5	H18	1.094556
C6	H19	1.094911
C6	C8	1.527034
C6	H20	1.094914
C7	H22	1.092802
C7	H21	1.094820
C7	C9	1.523897
C8	C10	1.524297
C8	H23	1.094983
C8	H24	1.094737
C9	H25	1.091898
C9	H26	1.089710
C10	H27	1.094873
C10	C11	1.521968
C10	H28	1.093896
C11	H30	1.091251
C11	H31	1.092087
C11	H29	1.092061
C12	C13	1.456640
C13	C14	1.341439
C13	H32	1.079483
C14	H33	1.080304

Solvation input


CPCM Dielectric	-0.01985356Eh
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	-958.86105792	Eh
Nuclear Repulsion	1037.22339888	Eh
Electronic Energy	-1996.08445680	Eh
One Electron Energy	-3369.10998913	Eh
Two Electron Energy	1373.02553232	Eh
Potential Energy	-1914.36472696	Eh
Kinetic Energy	955.50366904	Eh
Virial Ratio	2.00351374
Dispersion correction	-0.014758130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.06613	-30.71620	-0.65007
y	-3.67295	3.40192	-0.27103
z	4.15725	-2.20800	1.94925
μ [Debye]			5.26810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86105792	Eh
Final Single Point Energy	-958.87581605
CPCM Dielectric	-0.01985356	Eh
Nuclear Repulsion	1037.22339888	Eh
Dispersion correction	-0.014758130	Eh

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