octhilinone_CONF558_water

Title:	octhilinone_CONF558_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379994
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_CONF558_water
S	-1.606441	0.942730	1.215200
O	-1.725447	0.049431	-2.441357
N	-1.708374	-0.053594	-0.150972
C	2.188660	-2.274444	-0.520527
C	0.771793	-1.816588	-0.854291
C	2.943734	-1.447441	0.520806
C	-0.199725	-1.974044	0.308146
C	3.220909	0.006664	0.118516
C	-1.612320	-1.496521	0.007991
C	2.172411	1.038290	0.537164
C	2.081924	1.242714	2.041531
C	-1.685339	0.612538	-1.349129
C	-1.618532	2.040782	-1.087382
C	-1.563896	2.335198	0.221647
H	2.777558	-2.284775	-1.442940
H	2.149441	-3.314555	-0.180340
H	0.402112	-2.405957	-1.698446
H	0.792746	-0.781665	-1.205064
H	3.899057	-1.948956	0.695669
H	2.425714	-1.484091	1.483701
H	0.171599	-1.457187	1.198688
H	-0.264898	-3.030914	0.581769
H	3.357615	0.053838	-0.966975
H	4.178920	0.317583	0.546873
H	-2.295174	-1.799204	0.803091
H	-1.988889	-1.942411	-0.912264
H	2.421429	1.993594	0.066825
H	1.187679	0.767678	0.149354
H	1.780199	0.333591	2.564703
H	3.043767	1.555404	2.454034
H	1.350934	2.012856	2.291234
H	-1.607019	2.771990	-1.881120
H	-1.512549	3.312221	0.679396

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	1.693953
S1	C14	1.711118
O2	C12	1.229496
N3	C12	1.371074
N3	C9	1.454831
C4	H15	1.094419
C4	H16	1.095033
C4	C6	1.529198
C4	C5	1.525956
C5	H18	1.092953
C5	C7	1.523122
C5	H17	1.093900
C6	C8	1.533977
C6	H19	1.093040
C6	H20	1.094009
C7	H22	1.093660
C7	H21	1.094572
C7	C9	1.521034
C8	H24	1.094507
C8	H23	1.095082
C8	C10	1.529335
C9	H26	1.089721
C9	H25	1.090913
C10	C11	1.520887
C10	H27	1.093542
C10	H28	1.092394
C11	H29	1.091445
C11	H30	1.092280
C11	H31	1.090787
C12	C13	1.453567
C13	C14	1.342841
C13	H32	1.079267
C14	H33	1.080160

Solvation input


CPCM Dielectric	-0.02629570Eh
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	-958.85144978	Eh
Nuclear Repulsion	1079.48454029	Eh
Electronic Energy	-2038.33599007	Eh
One Electron Energy	-3453.43748614	Eh
Two Electron Energy	1415.10149606	Eh
Potential Energy	-1914.37016270	Eh
Kinetic Energy	955.51871292	Eh
Virial Ratio	2.00348788
Dispersion correction	-0.017030814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.91498	-20.62115	0.29383
y	-7.07673	7.61650	0.53977
z	4.63338	-2.45432	2.17905
μ [Debye]			5.75478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85144978	Eh
Final Single Point Energy	-958.86848059
CPCM Dielectric	-0.0262957	Eh
Nuclear Repulsion	1079.48454029	Eh
Dispersion correction	-0.017030814	Eh

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