octhilinone_CONF337_water

Title:	octhilinone_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380047
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_CONF337_water
S	-3.182494	-1.085630	0.029935
O	-2.529704	2.391958	-1.255349
N	-2.308553	0.194194	-0.653307
C	2.306225	0.276514	1.326042
C	1.434581	0.051450	0.096477
C	3.801362	0.115697	1.065075
C	-0.045186	0.281417	0.373763
C	4.214961	-1.300717	0.677526
C	-0.880121	0.066514	-0.879012
C	5.725500	-1.505965	0.603813
C	6.409717	-0.683447	-0.478925
C	-3.020993	1.352584	-0.818324
C	-4.393434	1.119477	-0.400687
C	-4.596860	-0.121576	0.069597
H	2.000175	-0.414134	2.119319
H	2.119821	1.283461	1.711679
H	1.570015	-0.967520	-0.278141
H	1.764503	0.718740	-0.707057
H	4.348991	0.407069	1.967367
H	4.103811	0.822916	0.286266
H	-0.206061	1.297182	0.745761
H	-0.380074	-0.399932	1.162013
H	3.773211	-1.571816	-0.286611
H	3.798151	-2.001238	1.408699
H	-0.686391	-0.919000	-1.306531
H	-0.614798	0.794133	-1.645507
H	6.169724	-1.271108	1.576116
H	5.929411	-2.565376	0.426923
H	6.323388	0.388652	-0.297584
H	7.474301	-0.914734	-0.536434
H	5.977253	-0.886260	-1.461016
H	-5.155097	1.881320	-0.465222
H	-5.517792	-0.545194	0.441879

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	1.693677
S1	C14	1.712134
O2	C12	1.229900
N3	C12	1.369916
N3	C9	1.451779
C4	H16	1.094260
C4	H15	1.095422
C4	C6	1.526237
C4	C5	1.523892
C5	H18	1.095350
C5	H17	1.094066
C5	C7	1.522985
C6	H20	1.094613
C6	H19	1.094955
C6	C8	1.525610
C7	H21	1.093637
C7	H22	1.094406
C7	C9	1.520771
C8	C10	1.526201
C8	H24	1.095022
C8	H23	1.094622
C9	H25	1.091578
C9	H26	1.089651
C10	C11	1.522173
C10	H27	1.094471
C10	H28	1.093262
C11	H29	1.090749
C11	H31	1.092090
C11	H30	1.090935
C12	C13	1.453394
C13	H32	1.079213
C13	C14	1.342670
C14	H33	1.079890

Solvation input


CPCM Dielectric	-0.02633161Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85637301	Eh
Nuclear Repulsion	966.11714715	Eh
Electronic Energy	-1924.97352016	Eh
One Electron Energy	-3226.58231666	Eh
Two Electron Energy	1301.60879651	Eh
Potential Energy	-1914.37464317	Eh
Kinetic Energy	955.51827016	Eh
Virial Ratio	2.00349350
Dispersion correction	-0.011891370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.19856	-40.56141	-0.36285
y	-4.25226	2.15521	-2.09705
z	4.85003	-3.94433	0.90570
μ [Debye]			5.87896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85637301	Eh
Final Single Point Energy	-958.86826438
CPCM Dielectric	-0.02633161	Eh
Nuclear Repulsion	966.11714715	Eh
Dispersion correction	-0.011891370	Eh

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