octhilinone_CONF488_water

Title:	octhilinone_CONF488_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380015
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_CONF488_water
S	-3.533649	-0.660327	0.020076
O	-1.389241	2.412345	-0.363138
N	-2.157712	0.320001	0.165804
C	2.192823	-0.705716	0.426888
C	1.091649	-1.713405	0.114819
C	3.483514	-1.382580	0.872798
C	-0.202947	-1.096632	-0.403817
C	4.587678	-0.415754	1.292667
C	-0.906617	-0.242876	0.642001
C	5.040292	0.566571	0.214577
C	5.561148	-0.102741	-1.049111
C	-2.297936	1.584169	-0.344395
C	-3.659791	1.744607	-0.826646
C	-4.399966	0.632442	-0.695748
H	1.867379	-0.013419	1.210426
H	2.374644	-0.094402	-0.462962
H	0.877492	-2.311675	1.006890
H	1.460223	-2.416547	-0.637434
H	3.842091	-2.039590	0.073916
H	3.262185	-2.041173	1.718694
H	-0.875565	-1.898437	-0.721395
H	-0.000624	-0.488991	-1.290458
H	5.453399	-0.996387	1.626779
H	4.249302	0.150126	2.166377
H	-0.288995	0.599833	0.949117
H	-1.106568	-0.826720	1.542880
H	4.221452	1.244114	-0.043330
H	5.826703	1.200169	0.633399
H	6.389305	-0.779289	-0.827524
H	4.787980	-0.685690	-1.552411
H	5.923872	0.635703	-1.765427
H	-4.015704	2.670628	-1.251558
H	-5.432403	0.488441	-0.978434

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	1.695725
S1	C14	1.712939
O2	C12	1.229615
N3	C12	1.370433
N3	C9	1.452182
C4	C6	1.524094
C4	H15	1.095044
C4	H16	1.094804
C4	C5	1.524929
C5	H18	1.093682
C5	H17	1.095254
C5	C7	1.524917
C6	C8	1.526506
C6	H20	1.094656
C6	H19	1.094738
C7	H22	1.093752
C7	H21	1.093692
C7	C9	1.522428
C8	H23	1.094641
C8	C10	1.527121
C8	H24	1.094572
C9	H26	1.091988
C9	H25	1.089007
C10	C11	1.521899
C10	H28	1.093298
C10	H27	1.093654
C11	H31	1.090861
C11	H30	1.091297
C11	H29	1.092091
C12	C13	1.453601
C13	C14	1.342350
C13	H32	1.079231
C14	H33	1.080080

Solvation input


CPCM Dielectric	-0.02630219Eh
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	-958.85532822	Eh
Nuclear Repulsion	983.53840994	Eh
Electronic Energy	-1942.39373816	Eh
One Electron Energy	-3261.61155934	Eh
Two Electron Energy	1319.21782118	Eh
Potential Energy	-1914.36669947	Eh
Kinetic Energy	955.51137125	Eh
Virial Ratio	2.00349965
Dispersion correction	-0.012464880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.53790	-37.78902	-1.25113
y	-7.13078	5.24576	-1.88502
z	1.18117	-1.04365	0.13752
μ [Debye]			5.76126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85532822	Eh
Final Single Point Energy	-958.8677931
CPCM Dielectric	-0.02630219	Eh
Nuclear Repulsion	983.53840994	Eh
Dispersion correction	-0.012464880	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License