octhilinone_CONF27_octanol

Title:	octhilinone_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380213
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_CONF27_octanol
S	-3.075389	-0.238341	-1.101647
O	-0.958961	1.208357	1.658265
N	-2.056457	-0.234200	0.251861
C	1.525632	-1.175457	0.386015
C	0.504747	-1.553483	-0.680196
C	2.760699	-0.495006	-0.192777
C	-0.719205	-2.291134	-0.149585
C	3.759589	-0.078605	0.880365
C	-1.589460	-1.489721	0.811245
C	5.047067	0.539494	0.342586
C	4.844099	1.850242	-0.404569
C	-1.690291	1.013666	0.695332
C	-2.320026	2.010673	-0.159125
C	-3.069643	1.475266	-1.133876
H	1.828132	-2.075521	0.933331
H	1.070993	-0.507525	1.123186
H	0.987654	-2.193010	-1.425369
H	0.190698	-0.655373	-1.222874
H	2.444067	0.379866	-0.769518
H	3.250973	-1.168318	-0.905293
H	-0.408430	-3.196339	0.380068
H	-1.328064	-2.637468	-0.990577
H	4.015534	-0.955398	1.484388
H	3.278174	0.628094	1.565691
H	-1.045340	-1.234605	1.719203
H	-2.450624	-2.086066	1.120942
H	5.729823	0.710951	1.179649
H	5.549367	-0.180142	-0.312029
H	4.249465	1.722055	-1.310340
H	4.335115	2.587716	0.220337
H	5.799109	2.282987	-0.707384
H	-2.181126	3.069586	-0.002115
H	-3.637744	1.992252	-1.893585

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	1.713920
S1	N3	1.694173
O2	C12	1.224740
N3	C12	1.374014
N3	C9	1.451664
C4	C6	1.524272
C4	H15	1.095982
C4	H16	1.093733
C4	C5	1.523783
C5	H17	1.094293
C5	H18	1.095321
C5	C7	1.524380
C6	H19	1.094663
C6	C8	1.524075
C6	H20	1.096082
C7	H21	1.093851
C7	H22	1.094497
C7	C9	1.524074
C8	H23	1.095042
C8	C10	1.526058
C8	H24	1.095836
C9	H25	1.088824
C9	H26	1.092311
C10	H27	1.093722
C10	C11	1.522333
C10	H28	1.094853
C11	H30	1.092447
C11	H31	1.091334
C11	H29	1.091074
C12	C13	1.456257
C13	H32	1.079464
C13	C14	1.341166
C14	H33	1.080357

Solvation input


CPCM Dielectric	-0.01928030Eh
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	-958.86443606	Eh
Nuclear Repulsion	1017.53999206	Eh
Electronic Energy	-1976.40442812	Eh
One Electron Energy	-3329.90260890	Eh
Two Electron Energy	1353.49818078	Eh
Potential Energy	-1914.37632956	Eh
Kinetic Energy	955.51189350	Eh
Virial Ratio	2.00350864
Dispersion correction	-0.013428683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.95615	-31.01618	-1.06004
y	-3.48714	2.69487	-0.79228
z	0.26079	-1.83604	-1.57525
μ [Debye]			5.22942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86443606	Eh
Final Single Point Energy	-958.87786474
CPCM Dielectric	-0.0192803	Eh
Nuclear Repulsion	1017.53999206	Eh
Dispersion correction	-0.013428683	Eh

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