octhilinone_CONF69_octanol

Title:	octhilinone_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380140
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_CONF69_octanol
S	-3.007087	-0.162487	1.009891
O	-1.900816	0.947478	-2.415784
N	-2.339555	-0.299546	-0.542811
C	1.894111	-1.164175	0.504814
C	0.630744	-0.795907	-0.264187
C	2.974090	-0.091772	0.425211
C	-0.446680	-1.867032	-0.170380
C	4.231785	-0.452810	1.207522
C	-1.711319	-1.542636	-0.953467
C	5.301095	0.636911	1.215982
C	5.889510	0.943587	-0.154136
C	-2.357926	0.856291	-1.283366
C	-3.001058	1.899485	-0.495635
C	-3.378635	1.485624	0.723075
H	2.292055	-2.110466	0.122331
H	1.638491	-1.344781	1.554735
H	0.878290	-0.621150	-1.316301
H	0.245166	0.153963	0.120448
H	2.572105	0.854227	0.805422
H	3.222413	0.084336	-0.625966
H	-0.696146	-2.055135	0.879085
H	-0.063963	-2.814427	-0.560426
H	4.660305	-1.376582	0.802912
H	3.952327	-0.678214	2.241956
H	-2.435990	-2.354333	-0.860891
H	-1.487358	-1.435384	-2.014445
H	4.880810	1.552095	1.645223
H	6.108262	0.332149	1.888051
H	5.144443	1.344275	-0.842815
H	6.689519	1.682194	-0.081573
H	6.313367	0.047647	-0.612987
H	-3.143010	2.900120	-0.874175
H	-3.869338	2.060862	1.494569

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	1.713646
S1	N3	1.695661
O2	C12	1.224596
N3	C9	1.452099
N3	C12	1.372850
C4	C6	1.524054
C4	H15	1.095500
C4	H16	1.095579
C4	C5	1.524165
C5	H17	1.094880
C5	C7	1.522153
C5	H18	1.094928
C6	H20	1.094373
C6	C8	1.524518
C6	H19	1.095932
C7	H21	1.094985
C7	H22	1.093693
C7	C9	1.522422
C8	H23	1.095762
C8	H24	1.094969
C8	C10	1.526757
C9	H26	1.089649
C9	H25	1.092049
C10	H28	1.093652
C10	H27	1.094737
C10	C11	1.522336
C11	H30	1.091247
C11	H29	1.090850
C11	H31	1.092203
C12	C13	1.456843
C13	C14	1.341305
C13	H32	1.079219
C14	H33	1.080227

Solvation input


CPCM Dielectric	-0.02071825Eh
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	-958.86588306	Eh
Nuclear Repulsion	990.21724537	Eh
Electronic Energy	-1949.08312844	Eh
One Electron Energy	-3274.97420312	Eh
Two Electron Energy	1325.89107469	Eh
Potential Energy	-1914.37780613	Eh
Kinetic Energy	955.51192307	Eh
Virial Ratio	2.00351012
Dispersion correction	-0.012493762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.83115	-35.31332	-0.48217
y	-3.59763	3.03732	-0.56030
z	3.54856	-1.56850	1.98005
μ [Debye]			5.37218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86588306	Eh
Final Single Point Energy	-958.87837683
CPCM Dielectric	-0.02071825	Eh
Nuclear Repulsion	990.21724537	Eh
Dispersion correction	-0.012493762	Eh

Report data

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