octhilinone_CONF26_water

Title:	octhilinone_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380067
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_CONF26_water
S	-2.789249	0.117778	-1.251307
O	-0.966595	0.594902	2.011810
N	-1.983270	-0.328691	0.171550
C	1.529717	-1.559892	0.555859
C	0.682872	-1.467939	-0.708246
C	2.869436	-0.837284	0.453499
C	-0.624341	-2.247620	-0.635480
C	2.740472	0.672676	0.273556
C	-1.625151	-1.721134	0.385697
C	4.056009	1.427192	0.441416
C	5.112059	1.059870	-0.591829
C	-1.580467	0.723018	0.954964
C	-2.018746	1.962249	0.333583
C	-2.662123	1.771971	-0.828595
H	1.708910	-2.615866	0.782717
H	0.978904	-1.153184	1.408066
H	1.263746	-1.852064	-1.552187
H	0.470282	-0.421719	-0.948912
H	3.449718	-1.267150	-0.368958
H	3.443597	-1.035483	1.364746
H	-0.423421	-3.291389	-0.378700
H	-1.092547	-2.269628	-1.623939
H	2.012492	1.053095	0.998512
H	2.326743	0.899511	-0.714075
H	-1.230162	-1.784160	1.397845
H	-2.532746	-2.326803	0.366785
H	3.859012	2.501023	0.382755
H	4.450926	1.246982	1.446172
H	6.009764	1.668259	-0.472937
H	5.418531	0.015930	-0.512623
H	4.742103	1.216919	-1.607365
H	-1.832895	2.926613	0.780861
H	-3.087959	2.520687	-1.480107

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	1.695128
S1	C14	1.712075
O2	C12	1.228892
N3	C12	1.371889
N3	C9	1.453618
C4	H16	1.093189
C4	C6	1.525610
C4	H15	1.094831
C4	C5	1.524324
C5	H18	1.094391
C5	C7	1.523812
C5	H17	1.094168
C6	H20	1.095132
C6	H19	1.094508
C6	C8	1.526103
C7	H21	1.093507
C7	H22	1.093962
C7	C9	1.523683
C8	H24	1.094550
C8	C10	1.525814
C8	H23	1.095552
C9	H25	1.088316
C9	H26	1.091293
C10	H27	1.093326
C10	H28	1.094518
C10	C11	1.522420
C11	H29	1.090938
C11	H31	1.092175
C11	H30	1.090876
C12	C13	1.453924
C13	H32	1.079165
C13	C14	1.341938
C14	H33	1.079991

Solvation input


CPCM Dielectric	-0.02401982Eh
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	-958.85452974	Eh
Nuclear Repulsion	1037.24048025	Eh
Electronic Energy	-1996.09500999	Eh
One Electron Energy	-3369.38402434	Eh
Two Electron Energy	1373.28901435	Eh
Potential Energy	-1914.37541582	Eh
Kinetic Energy	955.52088608	Eh
Virial Ratio	2.00348882
Dispersion correction	-0.014434137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.19353	-29.16100	-0.96747
y	-3.89359	3.64479	-0.24881
z	-0.73244	-1.27247	-2.00491
μ [Debye]			5.69360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85452974	Eh
Final Single Point Energy	-958.86896388
CPCM Dielectric	-0.02401982	Eh
Nuclear Repulsion	1037.24048025	Eh
Dispersion correction	-0.014434137	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License