octhilinone_CONF56_water

Title:	octhilinone_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379992
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_CONF56_water
S	-1.863781	0.182913	-1.590299
O	-1.133229	0.718857	2.065286
N	-1.783248	-0.188209	0.060571
C	1.287391	-1.286835	-0.186633
C	0.459309	-2.289640	0.610744
C	2.658122	-1.045859	0.431330
C	-0.946309	-2.553772	0.071286
C	3.496272	-0.000548	-0.300198
C	-2.011444	-1.554354	0.501449
C	2.870748	1.391543	-0.380971
C	2.520321	1.992095	0.972744
C	-1.300316	0.823226	0.852300
C	-1.043370	1.986151	0.018062
C	-1.293295	1.767599	-1.282695
H	0.760125	-0.335769	-0.268735
H	1.406166	-1.650478	-1.213051
H	0.390106	-1.960548	1.652826
H	1.003599	-3.238073	0.633775
H	3.213065	-1.989093	0.455216
H	2.533567	-0.751137	1.478299
H	-1.295689	-3.524279	0.431938
H	-0.923489	-2.636935	-1.020094
H	3.705753	-0.353407	-1.315017
H	4.468003	0.078768	0.197573
H	-2.075404	-1.517192	1.588294
H	-2.990722	-1.875930	0.142251
H	3.572263	2.053748	-0.895494
H	1.974752	1.367360	-1.008094
H	1.727018	1.438513	1.478196
H	3.386977	2.003653	1.637771
H	2.175065	3.021745	0.868071
H	-0.673633	2.915265	0.423795
H	-1.182687	2.459605	-2.104629

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	1.693986
S1	C14	1.712105
O2	C12	1.228880
N3	C12	1.372246
N3	C9	1.453547
C4	H15	1.090540
C4	C6	1.522777
C4	H16	1.095389
C4	C5	1.525499
C5	H17	1.095000
C5	C7	1.528575
C5	H18	1.093758
C6	H20	1.094769
C6	H19	1.094634
C6	C8	1.526533
C7	C9	1.522626
C7	H22	1.094782
C7	H21	1.092712
C8	H24	1.094682
C8	H23	1.094646
C8	C10	1.528307
C9	H25	1.089359
C9	H26	1.091522
C10	H27	1.093331
C10	H28	1.093927
C10	C11	1.521843
C11	H31	1.091026
C11	H30	1.092468
C11	H29	1.091451
C12	C13	1.454087
C13	H32	1.079156
C13	C14	1.342459
C14	H33	1.080131

Solvation input


CPCM Dielectric	-0.02446395Eh
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	-958.85375768	Eh
Nuclear Repulsion	1082.71938676	Eh
Electronic Energy	-2041.57314444	Eh
One Electron Energy	-3460.16964920	Eh
Two Electron Energy	1418.59650476	Eh
Potential Energy	-1914.37092819	Eh
Kinetic Energy	955.51717051	Eh
Virial Ratio	2.00349192
Dispersion correction	-0.017091738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.98282	-20.22039	-0.23757
y	-4.29100	3.92753	-0.36348
z	2.89415	-5.12905	-2.23490
μ [Debye]			5.78691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85375768	Eh
Final Single Point Energy	-958.87084942
CPCM Dielectric	-0.02446395	Eh
Nuclear Repulsion	1082.71938676	Eh
Dispersion correction	-0.017091738	Eh

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