octhilinone_CONF351_water

Title:	octhilinone_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380043
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_CONF351_water
S	-2.434099	1.878643	-0.021999
O	-3.306894	-1.740280	-0.589586
N	-2.253256	0.195492	0.037495
C	2.576242	-0.757247	-0.927690
C	1.405051	-0.910806	0.034946
C	3.827512	-1.526512	-0.511587
C	0.129588	-0.267102	-0.492263
C	4.412589	-1.142626	0.845381
C	-1.009869	-0.388364	0.507841
C	4.841595	0.315415	0.953585
C	5.525930	0.625365	2.276665
C	-3.289136	-0.513080	-0.514626
C	-4.310300	0.421898	-0.956224
C	-3.970371	1.705531	-0.759392
H	2.807889	0.305545	-1.048693
H	2.269997	-1.107322	-1.918285
H	1.655968	-0.467932	1.003875
H	1.224911	-1.974878	0.223065
H	4.595905	-1.388608	-1.278778
H	3.596402	-2.596358	-0.506373
H	-0.164426	-0.738225	-1.434258
H	0.317776	0.788436	-0.712955
H	5.280600	-1.780865	1.039279
H	3.696972	-1.369323	1.642675
H	-0.742034	0.078228	1.457557
H	-1.219273	-1.435370	0.724244
H	5.517781	0.555670	0.126787
H	3.974231	0.971173	0.834662
H	4.863362	0.427691	3.121711
H	6.420133	0.013755	2.412321
H	5.830908	1.670978	2.337500
H	-5.236654	0.094652	-1.403246
H	-4.544819	2.587511	-1.001779

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	1.712848
S1	N3	1.693883
O2	C12	1.229615
N3	C9	1.451938
N3	C12	1.371116
C4	C6	1.526626
C4	H16	1.094357
C4	H15	1.094454
C4	C5	1.523790
C5	H17	1.094495
C5	H18	1.095485
C5	C7	1.522862
C6	H20	1.094536
C6	H19	1.094544
C6	C8	1.526776
C7	H21	1.093506
C7	C9	1.520945
C7	H22	1.094660
C8	H23	1.094709
C8	H24	1.095069
C8	C10	1.523692
C9	H25	1.091515
C9	H26	1.089450
C10	C11	1.521487
C10	H28	1.093838
C10	H27	1.094781
C11	H30	1.091819
C11	H31	1.090880
C11	H29	1.091867
C12	C13	1.453261
C13	C14	1.342389
C13	H32	1.079375
C14	H33	1.080107

Solvation input


CPCM Dielectric	-0.02630343Eh
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	-958.85643980	Eh
Nuclear Repulsion	975.65870168	Eh
Electronic Energy	-1934.51514148	Eh
One Electron Energy	-3245.58069952	Eh
Two Electron Energy	1311.06555804	Eh
Potential Energy	-1914.37176410	Eh
Kinetic Energy	955.51532431	Eh
Virial Ratio	2.00349666
Dispersion correction	-0.012128358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.69465	-37.10727	0.58738
y	-5.14930	7.34132	2.19203
z	5.13575	-4.93679	0.19896
μ [Debye]			5.79038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8564398	Eh
Final Single Point Energy	-958.86856816
CPCM Dielectric	-0.02630343	Eh
Nuclear Repulsion	975.65870168	Eh
Dispersion correction	-0.012128358	Eh

Report data

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