octhilinone_CONF534_water

Title:	octhilinone_CONF534_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380000
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_CONF534_water
S	-1.528870	0.150781	-1.866353
O	-2.223697	0.342603	1.825445
N	-1.942351	-0.396480	-0.319617
C	1.159075	-0.988658	0.270744
C	0.453500	-2.330059	0.085073
C	2.630039	-1.049398	-0.128024
C	-0.928359	-2.441428	0.726703
C	3.302739	0.315789	-0.221820
C	-2.085225	-1.818448	-0.042385
C	3.289540	1.114587	1.075920
C	4.070290	2.415531	0.967137
C	-1.953553	0.572534	0.647798
C	-1.611856	1.846395	0.038916
C	-1.364388	1.750919	-1.277690
H	1.066634	-0.679071	1.316010
H	0.674030	-0.208038	-0.320330
H	1.084902	-3.106285	0.527827
H	0.393476	-2.572495	-0.981570
H	2.715883	-1.550258	-1.097947
H	3.173231	-1.679046	0.585142
H	-0.897585	-2.035403	1.739966
H	-1.188226	-3.497346	0.835264
H	2.816303	0.903038	-1.008540
H	4.339629	0.180075	-0.545260
H	-3.016176	-1.961826	0.507726
H	-2.215469	-2.328406	-0.997590
H	2.258943	1.337809	1.364960
H	3.705874	0.503459	1.883011
H	3.668342	3.053795	0.177676
H	4.035103	2.984269	1.897202
H	5.120599	2.229710	0.734363
H	-1.565362	2.763080	0.606879
H	-1.098376	2.543089	-1.961850

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	1.691997
S1	C14	1.712898
O2	C12	1.229918
N3	C12	1.369308
N3	C9	1.455769
C4	H16	1.092705
C4	H15	1.094061
C4	C6	1.525267
C4	C5	1.526980
C5	H18	1.095493
C5	C7	1.527621
C5	H17	1.094178
C6	C8	1.524814
C6	H19	1.094980
C6	H20	1.095500
C7	H21	1.092019
C7	H22	1.092831
C7	C9	1.522478
C8	H24	1.094611
C8	H23	1.095632
C8	C10	1.523936
C9	H25	1.090802
C9	H26	1.090613
C10	H28	1.094627
C10	C11	1.521138
C10	H27	1.093390
C11	H30	1.090744
C11	H29	1.091875
C11	H31	1.091724
C12	C13	1.452658
C13	H32	1.079377
C13	C14	1.343059
C14	H33	1.079986

Solvation input


CPCM Dielectric	-0.02622203Eh
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	-958.85346375	Eh
Nuclear Repulsion	1051.51646093	Eh
Electronic Energy	-2010.36992469	Eh
One Electron Energy	-3397.60341677	Eh
Two Electron Energy	1387.23349208	Eh
Potential Energy	-1914.37363782	Eh
Kinetic Energy	955.52017407	Eh
Virial Ratio	2.00348846
Dispersion correction	-0.014830195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.76530	-23.17728	0.58803
y	-2.44937	2.29958	-0.14979
z	5.35671	-7.52222	-2.16551
μ [Debye]			5.71629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85346375	Eh
Final Single Point Energy	-958.86829395
CPCM Dielectric	-0.02622203	Eh
Nuclear Repulsion	1051.51646093	Eh
Dispersion correction	-0.014830195	Eh

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