octhilinone_CONF79_water

Title:	octhilinone_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379964
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_CONF79_water
S	-1.186683	0.795152	0.885468
O	-3.374740	-0.247964	-1.994030
N	-1.941727	-0.253962	-0.210261
C	1.424174	-1.832076	0.456036
C	0.842896	-1.438777	-0.898082
C	2.844648	-1.327908	0.693384
C	-0.520530	-2.056657	-1.191419
C	2.968610	0.189014	0.777272
C	-1.635345	-1.676849	-0.227515
C	4.377150	0.649175	1.132222
C	4.503444	2.162706	1.210473
C	-2.765772	0.360038	-1.114261
C	-2.784521	1.785992	-0.838883
C	-1.991800	2.133359	0.188590
H	1.415611	-2.923808	0.537230
H	0.786415	-1.469134	1.269571
H	1.533980	-1.761621	-1.682651
H	0.784401	-0.350845	-0.988586
H	3.500937	-1.704176	-0.098875
H	3.217570	-1.762876	1.626020
H	-0.439603	-3.147266	-1.164567
H	-0.829507	-1.797817	-2.206857
H	2.265256	0.568377	1.527067
H	2.672878	0.645759	-0.172161
H	-1.405127	-1.986750	0.792148
H	-2.553019	-2.197409	-0.500499
H	4.671006	0.207947	2.089612
H	5.083117	0.261971	0.391065
H	3.833455	2.577966	1.965748
H	5.518157	2.468371	1.468886
H	4.252116	2.630937	0.256999
H	-3.379941	2.478331	-1.413791
H	-1.825894	3.121509	0.591293

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	1.694507
S1	C14	1.710161
O2	C12	1.230651
N3	C12	1.368672
N3	C9	1.455601
C4	C5	1.525190
C4	C6	1.525866
C4	H15	1.094781
C4	H16	1.095583
C5	H17	1.094246
C5	H18	1.093256
C5	C7	1.525370
C6	H20	1.094567
C6	C8	1.524289
C6	H19	1.095430
C7	H21	1.093937
C7	H22	1.092511
C7	C9	1.521899
C8	H24	1.094302
C8	C10	1.523720
C8	H23	1.095817
C9	H26	1.089784
C9	H25	1.090299
C10	H28	1.094363
C10	C11	1.520806
C10	H27	1.094362
C11	H29	1.091681
C11	H30	1.090803
C11	H31	1.091567
C12	C13	1.452422
C13	C14	1.343418
C13	H32	1.079063
C14	H33	1.079877

Solvation input


CPCM Dielectric	-0.02651208Eh
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	-958.85561013	Eh
Nuclear Repulsion	1028.49270901	Eh
Electronic Energy	-1987.34831914	Eh
One Electron Energy	-3351.17646470	Eh
Two Electron Energy	1363.82814556	Eh
Potential Energy	-1914.37506738	Eh
Kinetic Energy	955.51945725	Eh
Virial Ratio	2.00349145
Dispersion correction	-0.013801178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.49897	-26.01368	1.48530
y	-4.00944	4.63030	0.62086
z	3.95641	-2.27512	1.68129
μ [Debye]			5.91661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85561013	Eh
Final Single Point Energy	-958.86941131
CPCM Dielectric	-0.02651208	Eh
Nuclear Repulsion	1028.49270901	Eh
Dispersion correction	-0.013801178	Eh

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