octhilinone_CONF7_water

Title:	octhilinone_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379972
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_CONF7_water
S	-2.807979	0.111307	0.877727
O	-0.506233	0.713623	-2.044324
N	-1.860991	-0.273607	-0.474659
C	1.528978	-1.791192	-0.430005
C	0.483632	-1.774258	0.679000
C	2.860639	-1.161249	-0.032755
C	-0.845028	-2.409716	0.288266
C	2.777602	0.332180	0.265254
C	-1.610729	-1.667810	-0.800800
C	4.143382	0.967172	0.492107
C	4.062887	2.453856	0.802623
C	-1.244903	0.800686	-1.066353
C	-1.632995	2.009434	-0.357172
C	-2.450380	1.773923	0.680700
H	1.149651	-1.272593	-1.314330
H	1.700281	-2.828631	-0.734529
H	0.307982	-0.749567	1.020436
H	0.878755	-2.309815	1.547309
H	3.576969	-1.318489	-0.845483
H	3.272263	-1.684995	0.837051
H	-1.478291	-2.505961	1.175049
H	-0.683176	-3.429309	-0.072152
H	2.154119	0.506670	1.147710
H	2.269942	0.838130	-0.564343
H	-2.562948	-2.164771	-0.993627
H	-1.064142	-1.668613	-1.741908
H	4.651042	0.450333	1.312531
H	4.766553	0.811767	-0.393946
H	3.476179	2.639449	1.704366
H	5.052144	2.885526	0.960757
H	3.591304	3.004907	-0.013400
H	-1.285881	2.987146	-0.654283
H	-2.882905	2.493656	1.360050

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	1.695256
S1	C14	1.712013
O2	C12	1.228674
N3	C12	1.372506
N3	C9	1.453548
C4	C6	1.525764
C4	H16	1.094696
C4	H15	1.093099
C4	C5	1.524115
C5	H18	1.094031
C5	C7	1.523751
C5	H17	1.094268
C6	H20	1.095585
C6	C8	1.525134
C6	H19	1.094705
C7	H21	1.093924
C7	H22	1.093466
C7	C9	1.524069
C8	H23	1.094489
C8	C10	1.523165
C8	H24	1.096328
C9	H26	1.088321
C9	H25	1.091272
C10	C11	1.520897
C10	H28	1.094341
C10	H27	1.094503
C11	H30	1.090860
C11	H29	1.091701
C11	H31	1.091761
C12	C13	1.454175
C13	C14	1.341925
C13	H32	1.079205
C14	H33	1.080097

Solvation input


CPCM Dielectric	-0.02370316Eh
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	-958.85539093	Eh
Nuclear Repulsion	1042.14102065	Eh
Electronic Energy	-2000.99641158	Eh
One Electron Energy	-3379.17775285	Eh
Two Electron Energy	1378.18134127	Eh
Potential Energy	-1914.37596707	Eh
Kinetic Energy	955.52057615	Eh
Virial Ratio	2.00349005
Dispersion correction	-0.014406192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.30092	-26.52190	-1.22098
y	-3.28835	2.90372	-0.38463
z	3.54754	-1.71269	1.83485
μ [Debye]			5.68671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85539093	Eh
Final Single Point Energy	-958.86979712
CPCM Dielectric	-0.02370316	Eh
Nuclear Repulsion	1042.14102065	Eh
Dispersion correction	-0.014406192	Eh

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