octhilinone_CONF187_water

Title:	octhilinone_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380089
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_CONF187_water
S	-1.698037	1.573330	-0.066268
O	-3.558712	-1.687983	-0.292553
N	-1.979139	-0.085498	0.116330
C	1.671590	0.180519	-0.683578
C	0.645212	-0.696476	-1.395933
C	2.758840	-0.595128	0.049294
C	-0.139280	-1.649215	-0.498612
C	3.835093	0.308040	0.636513
C	-0.944394	-0.984141	0.607587
C	4.933778	-0.455912	1.363431
C	6.005223	0.455423	1.941293
C	-3.200359	-0.511523	-0.332625
C	-3.946146	0.634401	-0.821694
C	-3.257486	1.784600	-0.736125
H	1.179599	0.857991	0.023192
H	2.138366	0.832625	-1.427944
H	1.161089	-1.294471	-2.152744
H	-0.048097	-0.058807	-1.951815
H	3.220164	-1.310693	-0.640497
H	2.318168	-1.192197	0.854453
H	0.538547	-2.358613	-0.016809
H	-0.812673	-2.250993	-1.113010
H	3.372419	1.022258	1.326691
H	4.281367	0.908050	-0.164213
H	-0.302764	-0.424212	1.289371
H	-1.438848	-1.741268	1.215789
H	4.490381	-1.053374	2.165928
H	5.394206	-1.169973	0.673664
H	6.781296	-0.112291	2.456339
H	6.492034	1.040890	1.158860
H	5.581423	1.158990	2.660461
H	-4.947919	0.547989	-1.213351
H	-3.578463	2.772780	-1.031193

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	1.692357
S1	C14	1.710329
O2	C12	1.230480
N3	C9	1.455881
N3	C12	1.369101
C4	C6	1.523431
C4	H16	1.094168
C4	H15	1.095695
C4	C5	1.526441
C5	H17	1.093842
C5	C7	1.525885
C5	H18	1.093757
C6	C8	1.522780
C6	H20	1.094972
C6	H19	1.095748
C7	H22	1.092282
C7	C9	1.521252
C7	H21	1.093082
C8	H24	1.095598
C8	H23	1.095683
C8	C10	1.522873
C9	H25	1.090889
C9	H26	1.089787
C10	H27	1.094332
C10	H28	1.094375
C10	C11	1.520674
C11	H30	1.091768
C11	H31	1.091703
C11	H29	1.090807
C12	C13	1.452077
C13	C14	1.343329
C13	H32	1.079079
C14	H33	1.080088

Solvation input


CPCM Dielectric	-0.02641451Eh
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	-958.85576683	Eh
Nuclear Repulsion	1008.16453753	Eh
Electronic Energy	-1967.02030436	Eh
One Electron Energy	-3310.53788164	Eh
Two Electron Energy	1343.51757728	Eh
Potential Energy	-1914.38198255	Eh
Kinetic Energy	955.52621572	Eh
Virial Ratio	2.00348452
Dispersion correction	-0.013338509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80459	-32.60290	1.20169
y	-3.66078	5.60004	1.93926
z	3.81315	-3.83034	-0.01719
μ [Debye]			5.79902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85576683	Eh
Final Single Point Energy	-958.86910534
CPCM Dielectric	-0.02641451	Eh
Nuclear Repulsion	1008.16453753	Eh
Dispersion correction	-0.013338509	Eh

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