octhilinone_CONF54_water

Title:	octhilinone_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379999
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_CONF54_water
S	-3.105198	-0.372975	0.793201
O	-1.274383	1.410864	-1.972717
N	-2.168222	-0.200998	-0.607303
C	1.773773	-1.660313	0.858763
C	0.674053	-1.004115	0.032117
C	2.861675	-0.695214	1.319096
C	-0.448960	-1.971319	-0.312869
C	3.685568	-0.095031	0.185979
C	-1.528620	-1.366023	-1.196206
C	4.822649	0.790592	0.678536
C	5.641410	1.386190	-0.456268
C	-1.957949	1.095226	-1.000672
C	-2.674926	1.979030	-0.096678
C	-3.310403	1.323729	0.887551
H	2.228820	-2.472722	0.281629
H	1.321931	-2.130791	1.737780
H	1.088389	-0.594484	-0.893797
H	0.272783	-0.151929	0.591338
H	3.533547	-1.220597	2.005135
H	2.404831	0.111090	1.903634
H	-0.894142	-2.370261	0.604608
H	-0.046702	-2.834947	-0.849393
H	3.042129	0.490701	-0.478130
H	4.097046	-0.903917	-0.428596
H	-2.293543	-2.107614	-1.432769
H	-1.105007	-1.036236	-2.144018
H	4.413675	1.595948	1.296545
H	5.477131	0.208745	1.334811
H	6.090583	0.605170	-1.072868
H	5.023224	2.004002	-1.110545
H	6.451301	2.013985	-0.082162
H	-2.676401	3.051162	-0.219286
H	-3.908984	1.742309	1.683146

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	1.693786
S1	C14	1.711670
O2	C12	1.229537
N3	C12	1.370821
N3	C9	1.453678
C4	C6	1.525403
C4	H15	1.095518
C4	H16	1.094615
C4	C5	1.524245
C5	H17	1.093978
C5	C7	1.521728
C5	H18	1.095430
C6	H20	1.095681
C6	H19	1.094572
C6	C8	1.524130
C7	H21	1.095037
C7	H22	1.093400
C7	C9	1.520636
C8	H24	1.096044
C8	C10	1.523120
C8	H23	1.094594
C9	H26	1.089291
C9	H25	1.091342
C10	H28	1.094344
C10	C11	1.520818
C10	H27	1.094437
C11	H31	1.090874
C11	H30	1.091753
C11	H29	1.091762
C12	C13	1.453400
C13	C14	1.342370
C13	H32	1.079121
C14	H33	1.080037

Solvation input


CPCM Dielectric	-0.02616839Eh
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	-958.85701981	Eh
Nuclear Repulsion	1002.04294404	Eh
Electronic Energy	-1960.89996385	Eh
One Electron Energy	-3298.75530352	Eh
Two Electron Energy	1337.85533967	Eh
Potential Energy	-1914.38268800	Eh
Kinetic Energy	955.52566819	Eh
Virial Ratio	2.00348641
Dispersion correction	-0.012693843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.52494	-33.50827	-0.98333
y	-3.81919	2.75341	-1.06578
z	2.59376	-0.80332	1.79044
μ [Debye]			5.85635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85701981	Eh
Final Single Point Energy	-958.86971365
CPCM Dielectric	-0.02616839	Eh
Nuclear Repulsion	1002.04294404	Eh
Dispersion correction	-0.012693843	Eh

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