octhilinone_CONF145_water

Title:	octhilinone_CONF145_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380101
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_CONF145_water
S	-2.114704	0.809338	1.071183
O	-2.791587	-0.401816	-2.431337
N	-2.213734	-0.291460	-0.213663
C	2.132061	-1.137488	-0.839843
C	0.620284	-0.979427	-0.972657
C	2.731985	-0.458488	0.386624
C	-0.162413	-1.646911	0.150293
C	4.252674	-0.559742	0.420992
C	-1.668572	-1.630029	-0.061390
C	4.895446	0.030679	1.672487
C	4.703359	1.533850	1.817327
C	-2.687778	0.237677	-1.386246
C	-3.034138	1.631770	-1.162434
C	-2.774553	2.045654	0.087471
H	2.606296	-0.727207	-1.736719
H	2.385194	-2.203248	-0.825542
H	0.300749	-1.404679	-1.928857
H	0.374907	0.086900	-1.016374
H	2.327863	-0.903996	1.301495
H	2.422158	0.591487	0.397637
H	0.077586	-1.188923	1.114270
H	0.134627	-2.695896	0.236398
H	4.668979	-0.067915	-0.465198
H	4.536650	-1.613923	0.341488
H	-2.175934	-2.128371	0.766099
H	-1.934351	-2.173519	-0.966978
H	4.498284	-0.476263	2.557474
H	5.966113	-0.189731	1.655540
H	3.654093	1.805735	1.939657
H	5.238081	1.918130	2.687157
H	5.079815	2.065437	0.940668
H	-3.449747	2.254064	-1.940265
H	-2.936815	3.028010	0.506225

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	1.694813
S1	C14	1.712182
O2	C12	1.229611
N3	C12	1.371005
N3	C9	1.453326
C4	C5	1.525809
C4	C6	1.524851
C4	H15	1.094356
C4	H16	1.095502
C5	C7	1.522881
C5	H17	1.094194
C5	H18	1.095068
C6	C8	1.524444
C6	H19	1.094889
C6	H20	1.094788
C7	H21	1.093894
C7	H22	1.093625
C7	C9	1.521055
C8	H24	1.094651
C8	C10	1.525776
C8	H23	1.095690
C9	H26	1.089087
C9	H25	1.091100
C10	H28	1.093250
C10	C11	1.522301
C10	H27	1.094500
C11	H30	1.090964
C11	H29	1.090800
C11	H31	1.092170
C12	C13	1.453806
C13	H32	1.079352
C13	C14	1.341994
C14	H33	1.080142

Solvation input


CPCM Dielectric	-0.02629905Eh
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	-958.85580596	Eh
Nuclear Repulsion	1005.50123228	Eh
Electronic Energy	-1964.35703823	Eh
One Electron Energy	-3305.41181231	Eh
Two Electron Energy	1341.05477408	Eh
Potential Energy	-1914.37524020	Eh
Kinetic Energy	955.51943425	Eh
Virial Ratio	2.00349168
Dispersion correction	-0.013016022	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.79642	-31.22253	0.57389
y	-3.82118	4.57124	0.75006
z	5.20115	-3.12560	2.07555
μ [Debye]			5.79612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85580596	Eh
Final Single Point Energy	-958.86882198
CPCM Dielectric	-0.02629905	Eh
Nuclear Repulsion	1005.50123228	Eh
Dispersion correction	-0.013016022	Eh

Report data

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