octhilinone_CONF331_gas

Title:	octhilinone_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380370
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_CONF331_gas
S	-3.283780	-0.311948	0.591962
O	-1.167100	1.804373	-1.690845
N	-2.066675	0.049013	-0.527568
C	2.145796	-2.350020	0.838991
C	1.085524	-2.087350	-0.227743
C	2.945039	-1.127572	1.283743
C	0.034894	-1.064070	0.184613
C	3.695629	-0.424076	0.159764
C	-1.058775	-0.931726	-0.866149
C	4.593126	0.701456	0.659526
C	5.334186	1.412137	-0.463436
C	-2.011222	1.370122	-0.937038
C	-3.120248	2.081257	-0.300081
C	-3.844758	1.310970	0.521696
H	2.838732	-3.108061	0.461493
H	1.663195	-2.794556	1.715005
H	0.592346	-3.035901	-0.464195
H	1.560554	-1.762448	-1.158337
H	3.663049	-1.446898	2.045480
H	2.288573	-0.409712	1.785657
H	0.493441	-0.083174	0.332289
H	-0.405894	-1.351693	1.145028
H	2.987307	-0.014590	-0.567911
H	4.301290	-1.155116	-0.387989
H	-1.546724	-1.894438	-1.040816
H	-0.631270	-0.615671	-1.818273
H	3.989038	1.425597	1.214459
H	5.314063	0.298537	1.377491
H	5.970734	2.210407	-0.081211
H	5.971201	0.720547	-1.017393
H	4.638959	1.858904	-1.175812
H	-3.302725	3.127712	-0.487119
H	-4.704542	1.598077	1.107870

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	1.718574
S1	N3	1.692627
O2	C12	1.212164
N3	C12	1.384222
N3	C9	1.446495
C4	C6	1.526752
C4	H15	1.094208
C4	H16	1.094494
C4	C5	1.526792
C5	H18	1.094175
C5	C7	1.523471
C5	H17	1.094935
C6	H20	1.094618
C6	H19	1.094418
C6	C8	1.523687
C7	H21	1.092809
C7	H22	1.095179
C7	C9	1.522408
C8	H23	1.094947
C8	H24	1.096028
C8	C10	1.523839
C9	H26	1.090501
C9	H25	1.093351
C10	H28	1.094334
C10	H27	1.094191
C10	C11	1.521605
C11	H29	1.090195
C11	H30	1.091308
C11	H31	1.091064
C12	C13	1.463341
C13	H32	1.078587
C13	C14	1.339244
C14	H33	1.079472

Total SCF energy

	Value	Units
Total Energy	-958.84585991	Eh
Nuclear Repulsion	991.97091017	Eh
Electronic Energy	-1950.81677008	Eh
One Electron Energy	-3278.24884869	Eh
Two Electron Energy	1327.43207861	Eh
Potential Energy	-1914.38064510	Eh
Kinetic Energy	955.53478519	Eh
Virial Ratio	2.00346515
Dispersion correction	-0.012380990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.47779	-34.13618	-0.65839
y	-5.97802	5.25343	-0.72459
z	2.93961	-1.99562	0.94399
μ [Debye]			3.45687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84585991	Eh
Final Single Point Energy	-958.8582409
Nuclear Repulsion	991.97091017	Eh
Dispersion correction	-0.012380990	Eh

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