octhilinone_CONF179_water

Title:	octhilinone_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380093
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_CONF179_water
S	-1.249439	1.383830	-0.636784
O	-3.932484	-1.230590	-0.281495
N	-1.983159	-0.136776	-0.768079
C	1.643339	-0.868425	-0.123166
C	0.452884	-1.389685	0.672247
C	2.698514	-0.207773	0.754356
C	-0.593679	-2.118737	-0.163591
C	3.873246	0.342152	-0.045627
C	-1.247918	-1.291415	-1.261382
C	4.931284	1.048739	0.796632
C	5.676779	0.126873	1.751453
C	-3.262719	-0.198640	-0.284442
C	-3.650787	1.120592	0.183586
C	-2.674032	2.033158	0.053347
H	1.315061	-0.145479	-0.878003
H	2.095954	-1.695238	-0.681225
H	-0.010585	-0.565084	1.222758
H	0.815065	-2.083193	1.436642
H	3.050220	-0.932448	1.495279
H	2.237078	0.607988	1.322180
H	-1.372888	-2.517587	0.490024
H	-0.133417	-2.982650	-0.651850
H	3.490983	1.042821	-0.794716
H	4.344377	-0.472101	-0.607205
H	-1.952678	-1.906403	-1.820375
H	-0.512947	-0.942119	-1.986985
H	5.653263	1.526301	0.128939
H	4.462269	1.860082	1.362003
H	5.015264	-0.314120	2.498326
H	6.156076	-0.693351	1.212770
H	6.457983	0.664519	2.290597
H	-4.628428	1.323886	0.593016
H	-2.704263	3.078192	0.324607

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	1.710957
S1	N3	1.693466
O2	C12	1.230250
N3	C12	1.369308
N3	C9	1.455032
C4	C6	1.523122
C4	H16	1.095404
C4	H15	1.095535
C4	C5	1.523672
C5	H18	1.093814
C5	H17	1.094455
C5	C7	1.524938
C6	H19	1.094449
C6	C8	1.523938
C6	H20	1.095816
C7	H21	1.092456
C7	C9	1.522378
C7	H22	1.093885
C8	C10	1.525814
C8	H23	1.094622
C8	H24	1.095601
C9	H26	1.090271
C9	H25	1.089665
C10	C11	1.522262
C10	H28	1.094485
C10	H27	1.093221
C11	H31	1.090880
C11	H29	1.090824
C11	H30	1.092095
C12	C13	1.452591
C13	C14	1.343052
C13	H32	1.079233
C14	H33	1.080089

Solvation input


CPCM Dielectric	-0.02636683Eh
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	-958.85566527	Eh
Nuclear Repulsion	1010.61093013	Eh
Electronic Energy	-1969.46659539	Eh
One Electron Energy	-3315.43595992	Eh
Two Electron Energy	1345.96936453	Eh
Potential Energy	-1914.37724192	Eh
Kinetic Energy	955.52157665	Eh
Virial Ratio	2.00348929
Dispersion correction	-0.013278852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86204	-30.15495	1.70709
y	-4.94707	6.52902	1.58195
z	6.59004	-6.68881	-0.09877
μ [Debye]			5.92107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85566527	Eh
Final Single Point Energy	-958.86894412
CPCM Dielectric	-0.02636683	Eh
Nuclear Repulsion	1010.61093013	Eh
Dispersion correction	-0.013278852	Eh

Report data

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