octhilinone_CONF204_water

Title:	octhilinone_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380081
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_CONF204_water
S	-2.937281	-1.289873	-0.246514
O	-2.615306	2.455549	-0.422282
N	-2.409648	0.260469	0.187479
C	1.981043	-0.598559	-0.399633
C	0.551934	-0.719705	0.122847
C	3.035587	-0.357297	0.674079
C	0.009413	0.564775	0.736233
C	4.451317	-0.343803	0.110676
C	-1.422592	0.460106	1.239419
C	5.522882	-0.103127	1.166028
C	6.929874	-0.096931	0.588049
C	-2.909076	1.271947	-0.587267
C	-3.806929	0.704778	-1.578057
C	-3.900855	-0.632968	-1.497563
H	2.026810	0.205622	-1.141761
H	2.231771	-1.518478	-0.936642
H	0.502430	-1.524896	0.864263
H	-0.087356	-1.030648	-0.707950
H	2.957092	-1.137204	1.439679
H	2.846785	0.591756	1.185494
H	0.082115	1.384887	0.016432
H	0.616457	0.857323	1.596834
H	4.526581	0.428685	-0.662540
H	4.648891	-1.296255	-0.393491
H	-1.702429	1.368623	1.772384
H	-1.519609	-0.358005	1.955060
H	5.330437	0.850076	1.667767
H	5.449226	-0.873614	1.939503
H	7.167329	-1.050039	0.111717
H	7.045259	0.683684	-0.166354
H	7.680362	0.079642	1.359679
H	-4.332888	1.312675	-2.297896
H	-4.493855	-1.291832	-2.114293

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	1.710299
S1	N3	1.694198
O2	C12	1.230624
N3	C9	1.456267
N3	C12	1.368484
C4	H16	1.094301
C4	C6	1.524181
C4	H15	1.095242
C4	C5	1.526438
C5	H17	1.095665
C5	H18	1.093435
C5	C7	1.523306
C6	H19	1.095701
C6	C8	1.523777
C6	H20	1.094483
C7	H22	1.093033
C7	C9	1.521443
C7	H21	1.093610
C8	C10	1.523136
C8	H24	1.095621
C8	H23	1.095566
C9	H25	1.089846
C9	H26	1.091265
C10	C11	1.521093
C10	H27	1.094245
C10	H28	1.094230
C11	H31	1.090790
C11	H30	1.091695
C11	H29	1.091646
C12	C13	1.452407
C13	H32	1.079046
C13	C14	1.343453
C14	H33	1.079864

Solvation input


CPCM Dielectric	-0.02649496Eh
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	-958.85665043	Eh
Nuclear Repulsion	979.94487810	Eh
Electronic Energy	-1938.80152853	Eh
One Electron Energy	-3254.31031138	Eh
Two Electron Energy	1315.50878285	Eh
Potential Energy	-1914.37445915	Eh
Kinetic Energy	955.51780872	Eh
Virial Ratio	2.00349427
Dispersion correction	-0.012302331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.72864	-38.83955	-0.11091
y	-2.18621	-0.11390	-2.30010
z	5.11691	-5.08836	0.02855
μ [Debye]			5.85364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85665043	Eh
Final Single Point Energy	-958.86895276
CPCM Dielectric	-0.02649496	Eh
Nuclear Repulsion	979.9448781	Eh
Dispersion correction	-0.012302331	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License