octhilinone_CONF634_water

Title:	octhilinone_CONF634_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379978
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_CONF634_water
S	-2.564795	-0.217767	1.016909
O	-1.053039	1.048252	-2.186821
N	-1.911063	-0.288888	-0.542507
C	0.970908	-0.895586	1.038071
C	0.343441	-2.148321	0.424804
C	2.363764	-0.594672	0.496687
C	-0.140245	-1.994799	-1.020084
C	2.959965	0.679694	1.081798
C	-1.593242	-1.564910	-1.164819
C	4.408920	0.936509	0.678398
C	4.609338	1.152199	-0.815073
C	-1.561489	0.923939	-1.073703
C	-1.902660	1.967133	-0.121868
C	-2.432461	1.487869	1.016087
H	1.036496	-1.026821	2.122040
H	0.328093	-0.023062	0.884788
H	-0.485963	-2.493282	1.050461
H	1.085240	-2.950850	0.466089
H	2.328084	-0.520392	-0.594426
H	3.023325	-1.440669	0.721261
H	-0.062929	-2.952577	-1.539784
H	0.501658	-1.304480	-1.572832
H	2.902414	0.628603	2.173829
H	2.343556	1.536426	0.787568
H	-2.251100	-2.319382	-0.731368
H	-1.863272	-1.493157	-2.218547
H	4.773981	1.815271	1.216616
H	5.029795	0.099449	1.012595
H	4.363315	0.262709	-1.396639
H	3.985241	1.969039	-1.183849
H	5.646139	1.405612	-1.040820
H	-1.736115	3.013589	-0.327322
H	-2.771693	2.047590	1.875602

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	C14	1.710762
S1	N3	1.692395
O2	C12	1.230043
N3	C9	1.454825
N3	C12	1.369423
C4	H15	1.093852
C4	C6	1.524367
C4	C5	1.529430
C4	H16	1.094534
C5	H17	1.094694
C5	C7	1.531412
C5	H18	1.093628
C6	H20	1.095977
C6	H19	1.094220
C6	C8	1.523752
C7	H22	1.092753
C7	H21	1.092431
C7	C9	1.522154
C8	H23	1.094739
C8	C10	1.525830
C8	H24	1.095683
C9	H25	1.090818
C9	H26	1.090141
C10	H27	1.093239
C10	C11	1.522217
C10	H28	1.094460
C11	H31	1.090934
C11	H30	1.092117
C11	H29	1.090843
C12	C13	1.452805
C13	C14	1.343624
C13	H32	1.079360
C14	H33	1.080339

Solvation input


CPCM Dielectric	-0.02640577Eh
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	-958.85257662	Eh
Nuclear Repulsion	1045.03416139	Eh
Electronic Energy	-2003.88673802	Eh
One Electron Energy	-3384.78607288	Eh
Two Electron Energy	1380.89933486	Eh
Potential Energy	-1914.36736320	Eh
Kinetic Energy	955.51478657	Eh
Virial Ratio	2.00349319
Dispersion correction	-0.014543027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.56917	-27.31113	-0.74196
y	-3.60768	2.81341	-0.79427
z	1.68333	0.38315	2.06648
μ [Debye]			5.93482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85257662	Eh
Final Single Point Energy	-958.86711965
CPCM Dielectric	-0.02640577	Eh
Nuclear Repulsion	1045.03416139	Eh
Dispersion correction	-0.014543027	Eh

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