octhilinone_CONF78_gas

Title:	octhilinone_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380291
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_CONF78_gas
S	-3.249340	-0.766418	0.173378
O	-1.026847	2.137637	-0.735103
N	-1.911770	0.268188	0.259966
C	1.510896	-0.538942	-0.698719
C	0.445055	-1.548469	-0.278684
C	2.706380	-0.458043	0.243556
C	-0.180972	-1.308411	1.091579
C	3.782898	0.493594	-0.265515
C	-0.876682	0.039354	1.245301
C	4.962773	0.677312	0.684430
C	5.776736	-0.588589	0.918074
C	-1.906108	1.305813	-0.656750
C	-3.118521	1.191920	-1.467460
C	-3.893344	0.154774	-1.126117
H	1.068692	0.454350	-0.815945
H	1.867026	-0.818479	-1.695116
H	0.881218	-2.551939	-0.279878
H	-0.344398	-1.568271	-1.035228
H	3.122931	-1.460919	0.384080
H	2.384951	-0.123371	1.236430
H	0.577115	-1.374362	1.876324
H	-0.889580	-2.114741	1.306849
H	3.325311	1.468993	-0.456637
H	4.150129	0.140065	-1.235332
H	-0.171651	0.862121	1.129187
H	-1.303501	0.127901	2.248361
H	5.619609	1.453364	0.282844
H	4.598979	1.060402	1.642960
H	5.191446	-1.367830	1.407020
H	6.146047	-0.998388	-0.023969
H	6.642334	-0.390948	1.550887
H	-3.336865	1.894046	-2.256532
H	-4.831797	-0.142129	-1.569114

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	1.693222
S1	C14	1.718145
O2	C12	1.212918
N3	C12	1.384581
N3	C9	1.447293
C4	C6	1.524339
C4	H16	1.094430
C4	H15	1.093579
C4	C5	1.526955
C5	H17	1.094163
C5	C7	1.525503
C5	H18	1.093612
C6	H20	1.095957
C6	H19	1.094999
C6	C8	1.524355
C7	C9	1.524504
C7	H21	1.093101
C7	H22	1.094822
C8	C10	1.525861
C8	H23	1.094220
C8	H24	1.095621
C9	H26	1.093684
C9	H25	1.089723
C10	H27	1.093143
C10	H28	1.094479
C10	C11	1.523033
C11	H31	1.090309
C11	H29	1.090344
C11	H30	1.091683
C12	C13	1.462931
C13	H32	1.078559
C13	C14	1.338857
C14	H33	1.079394

Total SCF energy

	Value	Units
Total Energy	-958.84499910	Eh
Nuclear Repulsion	1017.45822235	Eh
Electronic Energy	-1976.30322146	Eh
One Electron Energy	-3329.32968884	Eh
Two Electron Energy	1353.02646739	Eh
Potential Energy	-1914.37807459	Eh
Kinetic Energy	955.53307549	Eh
Virial Ratio	2.00346605
Dispersion correction	-0.013787512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.77104	-33.57220	-0.80116
y	-5.13548	4.10326	-1.03222
z	3.66807	-3.46772	0.20035
μ [Debye]			3.36006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8449991	Eh
Final Single Point Energy	-958.85878661
Nuclear Repulsion	1017.45822235	Eh
Dispersion correction	-0.013787512	Eh

Report data

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