octhilinone_CONF430_water

Title:	octhilinone_CONF430_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380025
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_CONF430_water
S	-2.112912	0.336842	-1.839540
O	-3.048288	0.394987	1.804261
N	-2.288973	-0.239019	-0.257618
C	2.100425	-1.090231	0.459664
C	0.716835	-1.013457	-0.173653
C	3.208160	-0.659209	-0.493255
C	-0.383934	-1.485811	0.765897
C	4.615991	-0.804212	0.078369
C	-1.767875	-1.539020	0.138690
C	4.906168	0.035285	1.320338
C	4.746078	1.532336	1.099561
C	-2.866012	0.645448	0.613397
C	-3.205447	1.859461	-0.108129
C	-2.856422	1.815159	-1.404501
H	2.291360	-2.115718	0.795409
H	2.113704	-0.469096	1.361041
H	0.701517	-1.620816	-1.085520
H	0.529450	0.017439	-0.489387
H	3.035119	0.374497	-0.809668
H	3.142442	-1.260963	-1.405288
H	-0.412837	-0.858493	1.660950
H	-0.156850	-2.499180	1.109839
H	5.339969	-0.541278	-0.699562
H	4.795644	-1.858351	0.312734
H	-2.483608	-1.975324	0.835312
H	-1.764680	-2.185091	-0.740679
H	4.265368	-0.282256	2.147810
H	5.929820	-0.170646	1.644433
H	3.713507	1.807420	0.878167
H	5.046188	2.096205	1.983840
H	5.362258	1.877359	0.266330
H	-3.686865	2.699824	0.368116
H	-2.994714	2.580792	-2.153717

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	1.710990
S1	N3	1.692658
O2	C12	1.230493
N3	C9	1.455543
N3	C12	1.368913
C4	C5	1.523583
C4	H16	1.094744
C4	H15	1.095812
C4	C6	1.523454
C5	H18	1.094325
C5	C7	1.522355
C5	H17	1.095729
C6	C8	1.526358
C6	H20	1.094637
C6	H19	1.094810
C7	H21	1.093382
C7	H22	1.093974
C7	C9	1.520366
C8	H24	1.094720
C8	H23	1.094740
C8	C10	1.526907
C9	H26	1.091196
C9	H25	1.089916
C10	H27	1.093694
C10	C11	1.521688
C10	H28	1.093302
C11	H30	1.090855
C11	H29	1.091279
C11	H31	1.092242
C12	C13	1.452461
C13	H32	1.079251
C13	C14	1.343265
C14	H33	1.080113

Solvation input


CPCM Dielectric	-0.02647175Eh
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	-958.85585262	Eh
Nuclear Repulsion	998.49164771	Eh
Electronic Energy	-1957.34750033	Eh
One Electron Energy	-3291.40350894	Eh
Two Electron Energy	1334.05600861	Eh
Potential Energy	-1914.37520811	Eh
Kinetic Energy	955.51935549	Eh
Virial Ratio	2.00349182
Dispersion correction	-0.012877796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.85948	-32.15262	0.70686
y	-4.19247	4.18639	-0.00608
z	5.69798	-7.87668	-2.17870
μ [Debye]			5.82202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85585262	Eh
Final Single Point Energy	-958.86873042
CPCM Dielectric	-0.02647175	Eh
Nuclear Repulsion	998.49164771	Eh
Dispersion correction	-0.012877796	Eh

Report data

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