octhilinone_CONF57_water

Title:	octhilinone_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379991
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_CONF57_water
S	-2.663195	0.140682	1.079442
O	-1.474489	0.698184	-2.452084
N	-2.150423	-0.268505	-0.485078
C	1.832841	-1.985847	0.486880
C	0.650147	-1.400686	-0.277050
C	3.159959	-1.280734	0.221901
C	-0.631736	-2.185594	-0.038824
C	3.202768	0.172999	0.677629
C	-1.836573	-1.652359	-0.799554
C	4.567851	0.818820	0.475486
C	4.606276	2.270975	0.926495
C	-1.893612	0.801900	-1.301510
C	-2.207937	2.024906	-0.580172
C	-2.613861	1.804772	0.680017
H	1.936354	-3.042772	0.222478
H	1.617130	-1.961712	1.560511
H	0.876686	-1.387998	-1.348295
H	0.501749	-0.357830	0.017626
H	3.390393	-1.333480	-0.847575
H	3.957188	-1.832358	0.730077
H	-0.853579	-2.219199	1.032669
H	-0.494482	-3.224772	-0.349404
H	2.929697	0.227802	1.737434
H	2.451728	0.759803	0.139817
H	-2.715723	-2.267291	-0.599898
H	-1.660187	-1.691048	-1.873683
H	5.324613	0.246163	1.020161
H	4.843426	0.757567	-0.581709
H	3.883388	2.875527	0.375682
H	4.369009	2.362282	1.988017
H	5.590820	2.713650	0.770933
H	-2.108241	3.001018	-1.028794
H	-2.901192	2.537584	1.419082

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	1.696494
S1	C14	1.712066
O2	C12	1.228919
N3	C12	1.370504
N3	C9	1.453427
C4	C6	1.525988
C4	H15	1.094401
C4	H16	1.095353
C4	C5	1.524719
C5	H17	1.095010
C5	C7	1.521859
C5	H18	1.093803
C6	C8	1.524093
C6	H19	1.095290
C6	H20	1.094580
C7	H21	1.094733
C7	H22	1.093247
C7	C9	1.521408
C8	H23	1.095791
C8	C10	1.523614
C8	H24	1.094368
C9	H26	1.089202
C9	H25	1.091288
C10	H27	1.094210
C10	C11	1.521065
C10	H28	1.094237
C11	H31	1.090636
C11	H30	1.091541
C11	H29	1.091533
C12	C13	1.454260
C13	C14	1.342129
C13	H32	1.078886
C14	H33	1.079717

Solvation input


CPCM Dielectric	-0.02600709Eh
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	-958.85696701	Eh
Nuclear Repulsion	1011.37675718	Eh
Electronic Energy	-1970.23372418	Eh
One Electron Energy	-3317.37250421	Eh
Two Electron Energy	1347.13878003	Eh
Potential Energy	-1914.38183110	Eh
Kinetic Energy	955.52486409	Eh
Virial Ratio	2.00348720
Dispersion correction	-0.012858821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.21783	-29.75550	-0.53767
y	-3.65477	3.30438	-0.35039
z	4.15554	-1.98620	2.16934
μ [Debye]			5.75025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85696701	Eh
Final Single Point Energy	-958.86982583
CPCM Dielectric	-0.02600709	Eh
Nuclear Repulsion	1011.37675718	Eh
Dispersion correction	-0.012858821	Eh

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