octhilinone_CONF216_water

Title:	octhilinone_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380076
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_CONF216_water
S	-2.566248	0.216635	1.084880
O	-1.860066	0.186442	-2.615038
N	-2.107161	-0.420077	-0.416230
C	1.056972	-0.073282	-0.090273
C	0.903222	-1.591362	-0.107355
C	2.491910	0.395016	-0.323629
C	-0.445009	-2.134412	0.356496
C	3.441590	0.130009	0.838607
C	-1.651347	-1.798193	-0.510283
C	4.846950	0.661302	0.586659
C	5.791653	0.419934	1.753833
C	-2.166042	0.468697	-1.457325
C	-2.633737	1.748897	-0.953424
C	-2.876594	1.738571	0.366623
H	0.696824	0.328012	0.863630
H	0.427771	0.368364	-0.864600
H	1.665591	-2.040104	0.535250
H	1.110327	-1.960816	-1.117096
H	2.481480	1.470594	-0.525284
H	2.884477	-0.075700	-1.232058
H	-0.629704	-1.837379	1.394244
H	-0.387139	-3.225246	0.375661
H	3.499519	-0.942846	1.048342
H	3.036493	0.593615	1.745085
H	-2.483054	-2.456188	-0.251227
H	-1.425767	-1.976977	-1.560949
H	5.254040	0.194456	-0.315532
H	4.794886	1.733619	0.374367
H	5.430061	0.903504	2.663446
H	5.894378	-0.645597	1.968460
H	6.789565	0.810564	1.549893
H	-2.762043	2.608280	-1.593666
H	-3.228579	2.553337	0.982125

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	C14	1.711285
S1	N3	1.693958
O2	C12	1.230280
N3	C9	1.454585
N3	C12	1.370133
C4	C5	1.525942
C4	C6	1.527352
C4	H16	1.091113
C4	H15	1.095753
C5	H17	1.093397
C5	H18	1.094973
C5	C7	1.525709
C6	H19	1.094368
C6	H20	1.095868
C6	C8	1.524111
C7	H22	1.092536
C7	H21	1.095108
C7	C9	1.523023
C8	H23	1.094697
C8	C10	1.523413
C8	H24	1.095781
C9	H25	1.091698
C9	H26	1.089380
C10	H28	1.094368
C10	C11	1.520861
C10	H27	1.094356
C11	H31	1.090877
C11	H29	1.091780
C11	H30	1.091775
C12	C13	1.453123
C13	H32	1.079311
C13	C14	1.342241
C14	H33	1.080083

Solvation input


CPCM Dielectric	-0.02599979Eh
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	-958.85354845	Eh
Nuclear Repulsion	1018.35937920	Eh
Electronic Energy	-1977.21292765	Eh
One Electron Energy	-3331.28988631	Eh
Two Electron Energy	1354.07695867	Eh
Potential Energy	-1914.37293691	Eh
Kinetic Energy	955.51938846	Eh
Virial Ratio	2.00348937
Dispersion correction	-0.013664406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.29359	-31.60814	-0.31455
y	-3.38004	3.42136	0.04132
z	5.70072	-3.44220	2.25852
μ [Debye]			5.79706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85354845	Eh
Final Single Point Energy	-958.86721286
CPCM Dielectric	-0.02599979	Eh
Nuclear Repulsion	1018.3593792	Eh
Dispersion correction	-0.013664406	Eh

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