octhilinone_CONF6_water

Title:	octhilinone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379983
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_CONF6_water
S	-2.655553	0.169405	-1.224473
O	-0.763722	0.595681	2.006812
N	-1.900198	-0.295338	0.220518
C	1.456662	-1.821050	0.527176
C	0.563098	-1.754810	-0.705862
C	2.820121	-1.163818	0.336733
C	-0.803721	-2.401250	-0.517538
C	2.760047	0.345006	0.123374
C	-1.700101	-1.707395	0.501764
C	4.138588	0.991854	0.083291
C	4.082816	2.494799	-0.142916
C	-1.363537	0.740291	0.944122
C	-1.641408	1.987504	0.250215
C	-2.314196	1.815218	-0.897848
H	1.599535	-2.871567	0.799641
H	0.960377	-1.350874	1.380317
H	1.069300	-2.254681	-1.536981
H	0.430746	-0.716538	-1.025435
H	3.340636	-1.631110	-0.506520
H	3.433599	-1.369587	1.219639
H	-0.688408	-3.437653	-0.188356
H	-1.319441	-2.451600	-1.480882
H	2.162654	0.799474	0.922290
H	2.235193	0.574684	-0.809183
H	-1.277533	-1.763251	1.503111
H	-2.671143	-2.203239	0.545437
H	4.665568	0.782768	1.019387
H	4.733332	0.525490	-0.708295
H	5.080624	2.935222	-0.164780
H	3.597621	2.736460	-1.090640
H	3.521216	2.994682	0.648733
H	-1.328224	2.944062	0.639707
H	-2.645660	2.573975	-1.591561

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	1.695449
S1	C14	1.712282
O2	C12	1.228821
N3	C12	1.372638
N3	C9	1.453631
C4	H16	1.093258
C4	C6	1.525530
C4	H15	1.094640
C4	C5	1.524214
C5	H18	1.094373
C5	C7	1.523662
C5	H17	1.094016
C6	H20	1.094632
C6	H19	1.095615
C6	C8	1.525018
C7	H21	1.093521
C7	H22	1.093862
C7	C9	1.524437
C8	H24	1.094480
C8	C10	1.523284
C8	H23	1.096215
C9	H25	1.088292
C9	H26	1.091188
C10	H27	1.094395
C10	C11	1.520896
C10	H28	1.094452
C11	H29	1.090904
C11	H30	1.091785
C11	H31	1.091781
C12	C13	1.454049
C13	H32	1.079255
C13	C14	1.341780
C14	H33	1.080194

Solvation input


CPCM Dielectric	-0.02386200Eh
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	-958.85551303	Eh
Nuclear Repulsion	1043.57615205	Eh
Electronic Energy	-2002.43166508	Eh
One Electron Energy	-3382.04962502	Eh
Two Electron Energy	1379.61795993	Eh
Potential Energy	-1914.37484938	Eh
Kinetic Energy	955.51933635	Eh
Virial Ratio	2.00349148
Dispersion correction	-0.014479966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.35789	-26.32074	-0.96286
y	-3.14512	2.86887	-0.27625
z	-0.46099	-1.54574	-2.00674
μ [Debye]			5.70089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85551303	Eh
Final Single Point Energy	-958.869993
CPCM Dielectric	-0.023862	Eh
Nuclear Repulsion	1043.57615205	Eh
Dispersion correction	-0.014479966	Eh

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