octhilinone_CONF199_water

Title:	octhilinone_CONF199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380085
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_CONF199_water
S	-1.478409	0.480690	-1.673283
O	-1.644179	0.172470	2.071001
N	-1.635001	-0.279639	-0.169923
C	1.403335	-1.467439	-0.505527
C	0.479385	-2.681498	-0.422182
C	1.964934	-1.006156	0.834406
C	-0.757434	-2.558606	0.465580
C	2.984269	0.123229	0.708182
C	-1.903351	-1.707909	-0.064223
C	2.402847	1.434044	0.191117
C	3.441209	2.541928	0.101416
C	-1.531473	0.557087	0.907793
C	-1.295909	1.909547	0.431814
C	-1.245386	1.993990	-0.907056
H	0.896895	-0.639174	-1.003365
H	2.240936	-1.731796	-1.159759
H	1.065798	-3.527101	-0.049765
H	0.165507	-2.961703	-1.432997
H	2.436798	-1.859249	1.333233
H	1.156199	-0.680528	1.496157
H	-0.485801	-2.227876	1.469209
H	-1.182347	-3.557893	0.592320
H	3.801584	-0.196887	0.052172
H	3.438339	0.304641	1.687579
H	-2.773859	-1.829989	0.582403
H	-2.206197	-2.062871	-1.050614
H	1.952402	1.286703	-0.794093
H	1.585313	1.748158	0.847128
H	3.886914	2.751077	1.075850
H	4.251757	2.270734	-0.577991
H	3.004252	3.471597	-0.265936
H	-1.176989	2.745473	1.104161
H	-1.082478	2.875129	-1.510000

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	1.691955
S1	C14	1.712157
O2	C12	1.230319
N3	C12	1.368320
N3	C9	1.457100
C4	H15	1.091030
C4	H16	1.095208
C4	C6	1.524335
C4	C5	1.527930
C5	C7	1.527398
C5	H18	1.094889
C5	H17	1.094358
C6	C8	1.526593
C6	H19	1.095104
C6	H20	1.094532
C7	H22	1.093247
C7	H21	1.091072
C7	C9	1.522335
C8	H24	1.094673
C8	H23	1.095823
C8	C10	1.524350
C9	H26	1.091183
C9	H25	1.091244
C10	C11	1.521068
C10	H28	1.094249
C10	H27	1.093274
C11	H29	1.091750
C11	H31	1.090946
C11	H30	1.091846
C12	C13	1.452995
C13	H32	1.079335
C13	C14	1.342481
C14	H33	1.080040

Solvation input


CPCM Dielectric	-0.02538084Eh
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	-958.85234288	Eh
Nuclear Repulsion	1079.21446819	Eh
Electronic Energy	-2038.06681107	Eh
One Electron Energy	-3453.06584103	Eh
Two Electron Energy	1414.99902996	Eh
Potential Energy	-1914.37224132	Eh
Kinetic Energy	955.51989843	Eh
Virial Ratio	2.00348757
Dispersion correction	-0.016828365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.02908	-19.87096	0.15812
y	-3.60240	3.77635	0.17394
z	2.28912	-4.51985	-2.23073
μ [Debye]			5.70147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85234288	Eh
Final Single Point Energy	-958.86917125
CPCM Dielectric	-0.02538084	Eh
Nuclear Repulsion	1079.21446819	Eh
Dispersion correction	-0.016828365	Eh

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