octhilinone_CONF218_water

Title:	octhilinone_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380075
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_CONF218_water
S	-3.329481	-0.194251	-0.386657
O	-0.309754	1.995651	0.120411
N	-1.693727	0.247538	-0.399858
C	2.095818	-2.015946	0.023409
C	0.745991	-2.574546	0.471134
C	2.696264	-1.001647	0.990183
C	-0.349778	-1.532926	0.677174
C	4.103839	-0.550238	0.607313
C	-0.662634	-0.756399	-0.592747
C	4.203787	0.225826	-0.704270
C	3.448149	1.547367	-0.696115
C	-1.442508	1.531436	0.010265
C	-2.710321	2.193826	0.270320
C	-3.770135	1.386515	0.104970
H	2.005178	-1.578090	-0.975003
H	2.792576	-2.852729	-0.087915
H	0.879409	-3.121325	1.408670
H	0.403837	-3.311500	-0.261617
H	2.731530	-1.447485	1.989495
H	2.040578	-0.130295	1.079399
H	-0.068719	-0.831137	1.466060
H	-1.256726	-2.036471	1.023005
H	4.752863	-1.429991	0.550241
H	4.508842	0.071174	1.412304
H	-0.977418	-1.429638	-1.392381
H	0.214627	-0.227508	-0.962721
H	5.259421	0.423401	-0.908786
H	3.853158	-0.391569	-1.535956
H	2.370587	1.413259	-0.587376
H	3.781312	2.185263	0.125625
H	3.610708	2.098934	-1.623271
H	-2.769749	3.227221	0.575694
H	-4.814439	1.628524	0.236725

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	1.694415
S1	C14	1.713095
O2	C12	1.229130
N3	C12	1.371024
N3	C9	1.451981
C4	H16	1.094564
C4	H15	1.093965
C4	C6	1.524464
C4	C5	1.527915
C5	H17	1.093500
C5	C7	1.525823
C5	H18	1.094118
C6	H20	1.094138
C6	H19	1.094824
C6	C8	1.526967
C7	H21	1.092631
C7	H22	1.093486
C7	C9	1.521043
C8	H23	1.094740
C8	H24	1.094619
C8	C10	1.527257
C9	H26	1.089125
C9	H25	1.091675
C10	C11	1.522342
C10	H27	1.093264
C10	H28	1.093535
C11	H30	1.092321
C11	H29	1.091306
C11	H31	1.090995
C12	C13	1.453870
C13	H32	1.079208
C13	C14	1.342497
C14	H33	1.080046

Solvation input


CPCM Dielectric	-0.02356226Eh
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	-958.85372816	Eh
Nuclear Repulsion	1026.77530347	Eh
Electronic Energy	-1985.62903162	Eh
One Electron Energy	-3348.47149085	Eh
Two Electron Energy	1362.84245923	Eh
Potential Energy	-1914.36974337	Eh
Kinetic Energy	955.51601521	Eh
Virial Ratio	2.00349310
Dispersion correction	-0.014294649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04496	-29.81046	-1.76550
y	-7.45781	6.09744	-1.36037
z	1.49615	-1.64530	-0.14915
μ [Debye]			5.67787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85372816	Eh
Final Single Point Energy	-958.86802281
CPCM Dielectric	-0.02356226	Eh
Nuclear Repulsion	1026.77530347	Eh
Dispersion correction	-0.014294649	Eh

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