octhilinone_CONF380_water

Title:	octhilinone_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380035
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_CONF380_water
S	-1.027933	1.221406	-1.186844
O	-3.011737	-1.071159	1.048415
N	-1.774816	-0.213114	-0.682886
C	0.917673	-1.073534	1.003091
C	0.332125	-2.260098	0.235387
C	2.259478	-0.593122	0.464417
C	-0.089382	-1.989294	-1.211226
C	2.810071	0.597833	1.239451
C	-1.503690	-1.455297	-1.386767
C	4.233948	0.988631	0.855373
C	4.394080	1.403544	-0.600449
C	-2.445702	-0.121645	0.509815
C	-2.363585	1.248715	0.987353
C	-1.638868	2.044006	0.184419
H	1.048173	-1.374218	2.047138
H	0.219099	-0.232670	1.028218
H	-0.521987	-2.664846	0.785887
H	1.083138	-3.055377	0.231796
H	2.162706	-0.326097	-0.591568
H	2.979163	-1.419269	0.504166
H	-0.056501	-2.922633	-1.778021
H	0.624625	-1.325612	-1.707082
H	2.784494	0.370730	2.310014
H	2.145080	1.456834	1.096028
H	-2.228818	-2.179422	-1.018215
H	-1.720142	-1.309592	-2.446275
H	4.560381	1.810080	1.498681
H	4.906380	0.152377	1.070555
H	3.714898	2.219546	-0.856554
H	5.409631	1.746608	-0.803038
H	4.190144	0.580232	-1.286259
H	-2.836789	1.569413	1.902805
H	-1.428128	3.095868	0.310528

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	1.711804
S1	N3	1.694006
O2	C12	1.229659
N3	C12	1.371492
N3	C9	1.453264
C4	H15	1.094292
C4	C6	1.523616
C4	H16	1.093476
C4	C5	1.529761
C5	H17	1.093791
C5	C7	1.530912
C5	H18	1.093847
C6	H20	1.096378
C6	H19	1.093513
C6	C8	1.523878
C7	H22	1.093688
C7	H21	1.092456
C7	C9	1.521918
C8	C10	1.525669
C8	H24	1.095749
C8	H23	1.094685
C9	H25	1.089035
C9	H26	1.091164
C10	H27	1.093244
C10	C11	1.522239
C10	H28	1.094435
C11	H31	1.090765
C11	H30	1.090907
C11	H29	1.092125
C12	C13	1.453503
C13	H32	1.079269
C13	C14	1.342537
C14	H33	1.080152

Solvation input


CPCM Dielectric	-0.02590471Eh
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	-958.85305099	Eh
Nuclear Repulsion	1055.65697603	Eh
Electronic Energy	-2014.51002702	Eh
One Electron Energy	-3405.74172839	Eh
Two Electron Energy	1391.23170137	Eh
Potential Energy	-1914.37088739	Eh
Kinetic Energy	955.51783640	Eh
Virial Ratio	2.00349048
Dispersion correction	-0.015188345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.98868	-23.63214	1.35654
y	-3.68018	5.02083	1.34066
z	2.29708	-3.50931	-1.21222
μ [Debye]			5.74414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85305099	Eh
Final Single Point Energy	-958.86823933
CPCM Dielectric	-0.02590471	Eh
Nuclear Repulsion	1055.65697603	Eh
Dispersion correction	-0.015188345	Eh

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