octhilinone_CONF5_water

Title:	octhilinone_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380011
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_CONF5_water
S	-2.641315	0.168827	-1.213069
O	-0.718607	0.599592	1.998983
N	-1.883090	-0.291994	0.231658
C	1.458148	-1.847795	0.510983
C	0.547086	-1.782470	-0.709238
C	2.807642	-1.165385	0.309175
C	-0.821310	-2.417961	-0.496808
C	2.719280	0.345359	0.119280
C	-1.698647	-1.703755	0.525218
C	4.085753	1.017440	0.077330
C	4.001232	2.521538	-0.131003
C	-1.321469	0.742283	0.937801
C	-1.583843	1.985998	0.232032
C	-2.268052	1.811888	-0.909143
H	1.621178	-2.898610	0.770491
H	0.966941	-1.393943	1.375781
H	1.038001	-2.290016	-1.544814
H	0.416948	-0.745217	-1.032539
H	3.322840	-1.611209	-0.548813
H	3.437982	-1.373432	1.179564
H	-0.709609	-3.451152	-0.156495
H	-1.349674	-2.475412	-1.452816
H	2.122551	0.777790	0.930431
H	2.182262	0.579810	-0.805114
H	-1.266132	-1.754282	1.522519
H	-2.675491	-2.186554	0.583585
H	4.622002	0.807381	1.007923
H	4.684025	0.571122	-0.723100
H	3.510429	2.764684	-1.075370
H	3.430792	3.000673	0.667059
H	4.990304	2.981398	-0.148385
H	-1.252361	2.941556	0.608413
H	-2.592788	2.568193	-1.608368

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	1.695434
S1	C14	1.712117
O2	C12	1.228784
N3	C12	1.372510
N3	C9	1.453708
C4	H16	1.093225
C4	C6	1.525629
C4	H15	1.094594
C4	C5	1.524218
C5	H18	1.094236
C5	C7	1.523641
C5	H17	1.093978
C6	H20	1.094618
C6	H19	1.095596
C6	C8	1.525194
C7	H21	1.093514
C7	H22	1.093810
C7	C9	1.524581
C8	H24	1.094468
C8	C10	1.523385
C8	H23	1.095923
C9	H25	1.088224
C9	H26	1.091204
C10	H27	1.094391
C10	C11	1.520808
C10	H28	1.094448
C11	H31	1.090888
C11	H29	1.091713
C11	H30	1.091730
C12	C13	1.453883
C13	H32	1.079182
C13	C14	1.341915
C14	H33	1.079984

Solvation input


CPCM Dielectric	-0.02381329Eh
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	-958.85544786	Eh
Nuclear Repulsion	1046.22523578	Eh
Electronic Energy	-2005.08068364	Eh
One Electron Energy	-3387.35538453	Eh
Two Electron Energy	1382.27470089	Eh
Potential Energy	-1914.37763613	Eh
Kinetic Energy	955.52218827	Eh
Virial Ratio	2.00348842
Dispersion correction	-0.014618703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.97118	-25.94900	-0.97782
y	-3.13671	2.85348	-0.28323
z	-0.47941	-1.51783	-1.99724
μ [Debye]			5.69800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85544786	Eh
Final Single Point Energy	-958.87006656
CPCM Dielectric	-0.02381329	Eh
Nuclear Repulsion	1046.22523578	Eh
Dispersion correction	-0.014618703	Eh

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