octhilinone_CONF112_gas

Title:	octhilinone_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380442
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_CONF112_gas
S	-1.639570	0.611198	1.215698
O	-2.123622	0.304571	-2.507789
N	-1.828118	-0.159584	-0.280471
C	2.214212	-1.962109	-0.565607
C	0.809296	-1.462073	-0.892164
C	2.678370	-1.696864	0.867587
C	-0.282160	-2.085825	-0.033037
C	2.562487	-0.245360	1.327295
C	-1.681735	-1.595787	-0.386045
C	3.342334	0.750387	0.477250
C	3.225111	2.175799	0.997292
C	-2.003255	0.686048	-1.364286
C	-2.007890	2.060580	-0.860560
C	-1.822354	2.145506	0.462302
H	2.915854	-1.503431	-1.267261
H	2.270081	-3.038181	-0.757333
H	0.592964	-1.662685	-1.945176
H	0.777394	-0.373610	-0.790216
H	3.720046	-2.019621	0.958757
H	2.116230	-2.330433	1.559943
H	-0.086595	-1.901299	1.028159
H	-0.272687	-3.173786	-0.151211
H	2.913683	-0.178943	2.362016
H	1.509375	0.055591	1.356863
H	-2.429081	-2.083487	0.245531
H	-1.925209	-1.839934	-1.420246
H	4.395555	0.454293	0.444598
H	2.989211	0.718357	-0.557189
H	2.184145	2.504187	1.006222
H	3.604150	2.259208	2.017278
H	3.785798	2.877133	0.379062
H	-2.143573	2.902559	-1.520822
H	-1.784522	3.038241	1.067910

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	1.693569
S1	C14	1.719045
O2	C12	1.211450
N3	C12	1.385793
N3	C9	1.447499
C4	C5	1.526586
C4	C6	1.529654
C4	H16	1.094446
C4	H15	1.093163
C5	H17	1.093563
C5	H18	1.093692
C5	C7	1.522643
C6	H19	1.094337
C6	C8	1.526966
C6	H20	1.093969
C7	H22	1.094401
C7	H21	1.094729
C7	C9	1.524323
C8	H24	1.095669
C8	H23	1.094713
C8	C10	1.523893
C9	H26	1.090165
C9	H25	1.093282
C10	C11	1.521836
C10	H28	1.093520
C10	H27	1.094537
C11	H30	1.091329
C11	H29	1.091572
C11	H31	1.090159
C12	C13	1.463933
C13	C14	1.338507
C13	H32	1.078557
C14	H33	1.079430

Total SCF energy

	Value	Units
Total Energy	-958.84435365	Eh
Nuclear Repulsion	1054.68406293	Eh
Electronic Energy	-2013.52841658	Eh
One Electron Energy	-3403.58071919	Eh
Two Electron Energy	1390.05230261	Eh
Potential Energy	-1914.37734495	Eh
Kinetic Energy	955.53299130	Eh
Virial Ratio	2.00346546
Dispersion correction	-0.015074325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.77898	-23.44527	0.33371
y	-5.15992	5.29276	0.13284
z	3.75032	-2.45321	1.29711
μ [Debye]			3.42105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84435365	Eh
Final Single Point Energy	-958.85942797
Nuclear Repulsion	1054.68406293	Eh
Dispersion correction	-0.015074325	Eh

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