octhilinone_CONF140_water

Title:	octhilinone_CONF140_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380103
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_CONF140_water
S	-3.069538	-0.924440	0.222814
O	-1.669803	2.235592	-1.272939
N	-2.030476	0.044285	-0.698908
C	1.646056	-0.524025	1.714347
C	0.661103	0.006833	0.675553
C	2.950532	-1.089744	1.158346
C	0.160521	-1.060384	-0.287335
C	3.786594	-0.078435	0.383842
C	-0.845083	-0.540758	-1.303547
C	5.143753	-0.624112	-0.041137
C	5.973081	0.391960	-0.811038
C	-2.331591	1.381479	-0.686020
C	-3.532938	1.581474	0.107482
C	-4.008413	0.444542	0.640079
H	1.147221	-1.297360	2.306974
H	1.885005	0.283145	2.413638
H	1.109126	0.827162	0.106486
H	-0.188816	0.444185	1.207948
H	2.749398	-1.958343	0.522854
H	3.542979	-1.470997	1.996200
H	-0.268100	-1.897161	0.274807
H	0.989472	-1.481947	-0.861359
H	3.933232	0.816245	0.999815
H	3.244582	0.254664	-0.507285
H	-1.150526	-1.338030	-1.983330
H	-0.396283	0.241163	-1.914657
H	5.696857	-0.951213	0.844674
H	4.998900	-1.518815	-0.654594
H	5.461978	0.713567	-1.720625
H	6.163572	1.283787	-0.210679
H	6.940320	-0.017344	-1.105841
H	-3.974931	2.555945	0.247854
H	-4.878560	0.318156	1.267607

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	1.693414
S1	C14	1.711639
O2	C12	1.229612
N3	C9	1.453623
N3	C12	1.370739
C4	C6	1.526706
C4	H15	1.094573
C4	H16	1.094362
C4	C5	1.526773
C5	H17	1.094304
C5	C7	1.522067
C5	H18	1.094113
C6	C8	1.523680
C6	H20	1.094690
C6	H19	1.094883
C7	H21	1.095406
C7	C9	1.521163
C7	H22	1.092876
C8	H24	1.094915
C8	H23	1.096074
C8	C10	1.523237
C9	H26	1.089164
C9	H25	1.091349
C10	H27	1.094340
C10	H28	1.094443
C10	C11	1.520834
C11	H31	1.090867
C11	H29	1.091790
C11	H30	1.091821
C12	C13	1.453574
C13	H32	1.079192
C13	C14	1.342516
C14	H33	1.080241

Solvation input


CPCM Dielectric	-0.02647135Eh
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	-958.85628142	Eh
Nuclear Repulsion	1001.81294666	Eh
Electronic Energy	-1960.66922807	Eh
One Electron Energy	-3298.12398642	Eh
Two Electron Energy	1337.45475835	Eh
Potential Energy	-1914.37797847	Eh
Kinetic Energy	955.52169705	Eh
Virial Ratio	2.00348980
Dispersion correction	-0.013079443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.84702	-35.61107	-0.76406
y	-3.97310	2.06201	-1.91109
z	3.09615	-2.03823	1.05793
μ [Debye]			5.88209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85628142	Eh
Final Single Point Energy	-958.86936086
CPCM Dielectric	-0.02647135	Eh
Nuclear Repulsion	1001.81294666	Eh
Dispersion correction	-0.013079443	Eh

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