octhilinone_CONF264_water

Title:	octhilinone_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380065
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_CONF264_water
S	-0.848736	1.223219	-0.840906
O	-3.841327	-0.849024	0.114589
N	-1.834862	-0.150300	-0.732962
C	1.664562	-1.470194	-0.366228
C	0.486722	-1.701837	0.574140
C	2.916539	-0.933208	0.322753
C	-0.740964	-2.303039	-0.102535
C	2.765073	0.482236	0.871746
C	-1.370136	-1.450300	-1.195398
C	4.028287	1.030797	1.530463
C	5.180387	1.267249	0.564080
C	-3.019106	0.046545	-0.075950
C	-3.109510	1.440958	0.320178
C	-2.026788	2.156993	-0.026236
H	1.388117	-0.778018	-1.168926
H	1.906336	-2.416422	-0.860598
H	0.211313	-0.773842	1.082000
H	0.802671	-2.386801	1.366685
H	3.740194	-0.960016	-0.395781
H	3.203321	-1.608394	1.136871
H	-1.499982	-2.527789	0.649991
H	-0.474193	-3.258718	-0.563377
H	1.952007	0.508186	1.601983
H	2.461030	1.153232	0.060342
H	-2.229614	-1.967819	-1.621263
H	-0.677282	-1.286911	-2.021225
H	3.785292	1.974272	2.026528
H	4.349583	0.347955	2.323374
H	5.525436	0.343602	0.097754
H	4.888205	1.950720	-0.235901
H	6.037585	1.708918	1.074110
H	-3.966085	1.840737	0.840517
H	-1.843351	3.206280	0.151394

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	1.709803
S1	N3	1.694300
O2	C12	1.230608
N3	C12	1.368520
N3	C9	1.455959
C4	H16	1.094625
C4	H15	1.095378
C4	C6	1.526596
C4	C5	1.524880
C5	H18	1.094133
C5	H17	1.093136
C5	C7	1.525302
C6	C8	1.525719
C6	H20	1.095860
C6	H19	1.093351
C7	H21	1.092207
C7	C9	1.522291
C7	H22	1.094013
C8	H24	1.095926
C8	H23	1.093159
C8	C10	1.526610
C9	H26	1.090290
C9	H25	1.089903
C10	H27	1.093285
C10	C11	1.522216
C10	H28	1.094629
C11	H31	1.090867
C11	H30	1.092004
C11	H29	1.090707
C12	C13	1.452404
C13	C14	1.343501
C13	H32	1.079026
C14	H33	1.079910

Solvation input


CPCM Dielectric	-0.02645760Eh
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	-958.85410407	Eh
Nuclear Repulsion	1032.71517443	Eh
Electronic Energy	-1991.56927850	Eh
One Electron Energy	-3359.63650503	Eh
Two Electron Energy	1368.06722654	Eh
Potential Energy	-1914.37393204	Eh
Kinetic Energy	955.51982797	Eh
Virial Ratio	2.00348949
Dispersion correction	-0.014175478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.95764	-26.04260	1.91504
y	-4.78635	6.02391	1.23755
z	5.28827	-5.70153	-0.41326
μ [Debye]			5.89002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85410407	Eh
Final Single Point Energy	-958.86827955
CPCM Dielectric	-0.0264576	Eh
Nuclear Repulsion	1032.71517443	Eh
Dispersion correction	-0.014175478	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License