octhilinone_CONF41_water

Title:	octhilinone_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380029
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_CONF41_water
S	-2.194044	0.710285	1.061167
O	-2.849113	-0.462921	-2.458599
N	-2.284123	-0.377046	-0.236512
C	2.077599	-1.047758	-0.772956
C	0.567870	-1.041269	-0.996491
C	2.539123	-0.171484	0.386215
C	-0.217187	-1.705453	0.126369
C	4.055019	-0.121219	0.526905
C	-1.721525	-1.710275	-0.098395
C	4.522452	0.767613	1.672285
C	6.036874	0.817795	1.804437
C	-2.752012	0.164418	-1.405769
C	-3.104734	1.554678	-1.167730
C	-2.849267	1.956297	0.087015
H	2.568322	-0.705037	-1.688993
H	2.419268	-2.076242	-0.614134
H	0.339288	-1.553565	-1.935713
H	0.235224	-0.005875	-1.125974
H	2.107128	-0.527792	1.326620
H	2.154433	0.844367	0.242243
H	0.005951	-1.234221	1.087898
H	0.094292	-2.748747	0.227148
H	4.495427	0.235669	-0.410669
H	4.440884	-1.135800	0.675181
H	-2.227219	-2.225277	0.720199
H	-1.973486	-2.245870	-1.012753
H	4.135499	1.780459	1.524460
H	4.085181	0.410701	2.609788
H	6.346957	1.463498	2.627139
H	6.452508	-0.174188	1.991649
H	6.501717	1.200993	0.893958
H	-3.519047	2.184321	-1.940085
H	-3.015793	2.933633	0.515357

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	1.695398
S1	C14	1.711968
O2	C12	1.229404
N3	C12	1.370863
N3	C9	1.453648
C4	C5	1.526202
C4	C6	1.524644
C4	H16	1.095327
C4	H15	1.094253
C5	C7	1.522586
C5	H17	1.093999
C5	H18	1.095199
C6	C8	1.523240
C6	H19	1.094503
C6	H20	1.095750
C7	H21	1.093795
C7	H22	1.093452
C7	C9	1.521044
C8	H23	1.095615
C8	H24	1.095560
C8	C10	1.523290
C9	H26	1.089218
C9	H25	1.091352
C10	C11	1.521005
C10	H28	1.094305
C10	H27	1.094277
C11	H29	1.090836
C11	H31	1.091738
C11	H30	1.091710
C12	C13	1.453925
C13	H32	1.079184
C13	C14	1.341993
C14	H33	1.079997

Solvation input


CPCM Dielectric	-0.02632056Eh
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	-958.85682764	Eh
Nuclear Repulsion	999.82352086	Eh
Electronic Energy	-1958.68034850	Eh
One Electron Energy	-3294.05065328	Eh
Two Electron Energy	1335.37030478	Eh
Potential Energy	-1914.37937838	Eh
Kinetic Energy	955.52255074	Eh
Virial Ratio	2.00348948
Dispersion correction	-0.012772664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.62147	-33.08749	0.53398
y	-3.38976	4.15197	0.76221
z	5.36884	-3.28423	2.08461
μ [Debye]			5.80272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85682764	Eh
Final Single Point Energy	-958.86960031
CPCM Dielectric	-0.02632056	Eh
Nuclear Repulsion	999.82352086	Eh
Dispersion correction	-0.012772664	Eh

Report data

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