octhilinone_CONF516_water

Title:	octhilinone_CONF516_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380005
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_CONF516_water
S	-1.961687	0.426840	1.159914
O	-1.346463	0.645255	-2.549105
N	-1.858889	-0.113796	-0.445014
C	1.942356	-2.120715	0.277276
C	0.738919	-1.525755	-0.445772
C	3.232526	-1.312286	0.103965
C	-0.573043	-2.203056	-0.080725
C	3.471981	-0.251177	1.179728
C	-1.790201	-1.541839	-0.714736
C	2.423571	0.851255	1.314022
C	2.303142	1.751884	0.092795
C	-1.524102	0.861975	-1.352659
C	-1.431803	2.136091	-0.659853
C	-1.626852	2.031567	0.663312
H	2.095247	-3.141915	-0.082242
H	1.716083	-2.213793	1.345559
H	0.897213	-1.583415	-1.527266
H	0.668723	-0.462700	-0.210270
H	3.252435	-0.858676	-0.892296
H	4.086856	-1.993375	0.128765
H	-0.687220	-2.218144	1.008075
H	-0.566684	-3.249504	-0.396115
H	4.444503	0.217190	0.995385
H	3.564774	-0.761037	2.143934
H	-2.709826	-2.016298	-0.370083
H	-1.766055	-1.646079	-1.798261
H	1.446675	0.421324	1.556411
H	2.689557	1.467885	2.177009
H	1.976839	1.209586	-0.796179
H	1.579051	2.549688	0.263130
H	3.260612	2.220004	-0.145149
H	-1.206190	3.056865	-1.175379
H	-1.609426	2.821510	1.399622

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	1.696658
S1	C14	1.712856
O2	C12	1.228823
N3	C12	1.374056
N3	C9	1.454914
C4	H16	1.095943
C4	C6	1.532362
C4	H15	1.093379
C4	C5	1.524807
C5	H17	1.094537
C5	C7	1.520934
C5	H18	1.091089
C6	H19	1.094849
C6	H20	1.092876
C6	C8	1.529888
C7	H21	1.094874
C7	H22	1.092961
C7	C9	1.523368
C8	H23	1.095057
C8	H24	1.094651
C8	C10	1.527270
C9	H25	1.090691
C9	H26	1.088795
C10	H28	1.093493
C10	H27	1.094495
C10	C11	1.522180
C11	H30	1.090786
C11	H31	1.092018
C11	H29	1.091254
C12	C13	1.453228
C13	C14	1.341542
C13	H32	1.079117
C14	H33	1.080031

Solvation input


CPCM Dielectric	-0.02570029Eh
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	-958.85190145	Eh
Nuclear Repulsion	1073.42246833	Eh
Electronic Energy	-2032.27436978	Eh
One Electron Energy	-3441.35207267	Eh
Two Electron Energy	1409.07770289	Eh
Potential Energy	-1914.37580296	Eh
Kinetic Energy	955.52390151	Eh
Virial Ratio	2.00348291
Dispersion correction	-0.016645466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.81951	-21.89281	-0.07330
y	-5.82762	5.70252	-0.12510
z	3.46409	-1.16670	2.29739
μ [Debye]			5.85113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85190145	Eh
Final Single Point Energy	-958.86854692
CPCM Dielectric	-0.02570029	Eh
Nuclear Repulsion	1073.42246833	Eh
Dispersion correction	-0.016645466	Eh

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