octhilinone_CONF187_gas

Title:	octhilinone_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380412
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_CONF187_gas
S	-1.722501	1.598905	-0.038525
O	-3.522453	-1.689256	-0.355745
N	-1.968292	-0.070363	0.081318
C	1.687214	0.166174	-0.702842
C	0.650216	-0.713276	-1.398393
C	2.769743	-0.603460	0.044442
C	-0.135725	-1.652027	-0.487714
C	3.844366	0.302953	0.630940
C	-0.949388	-0.963032	0.599956
C	4.939858	-0.456004	1.368900
C	6.006142	0.459951	1.951645
C	-3.196317	-0.521242	-0.366757
C	-3.962709	0.640151	-0.817737
C	-3.297781	1.796518	-0.694140
H	1.200189	0.863539	-0.012210
H	2.160273	0.800182	-1.458737
H	1.155860	-1.319670	-2.155513
H	-0.045691	-0.075901	-1.951032
H	3.234042	-1.327449	-0.634341
H	2.325054	-1.194248	0.852131
H	0.540718	-2.356948	0.003735
H	-0.814503	-2.259566	-1.089206
H	3.379224	1.023358	1.312936
H	4.294038	0.898681	-0.170859
H	-0.308545	-0.396729	1.279078
H	-1.460447	-1.712764	1.205155
H	4.492266	-1.052243	2.169856
H	5.405624	-1.172816	0.685917
H	6.779758	-0.104655	2.472270
H	6.495283	1.044945	1.171113
H	5.575676	1.163753	2.665788
H	-4.964121	0.541441	-1.206002
H	-3.640566	2.786213	-0.955224

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	1.691517
S1	C14	1.717670
O2	C12	1.212742
N3	C9	1.450520
N3	C12	1.382790
C4	C6	1.524021
C4	H16	1.094134
C4	H15	1.095666
C4	C5	1.527281
C5	H17	1.093901
C5	C7	1.525874
C5	H18	1.093592
C6	C8	1.523279
C6	H20	1.095053
C6	H19	1.095664
C7	H22	1.091621
C7	C9	1.523085
C7	H21	1.093623
C8	H24	1.095435
C8	H23	1.095655
C8	C10	1.523386
C9	H25	1.092056
C9	H26	1.090663
C10	H27	1.094244
C10	H28	1.094177
C10	C11	1.521686
C11	H30	1.091195
C11	H31	1.091164
C11	H29	1.090097
C12	C13	1.462728
C13	C14	1.339623
C13	H32	1.078573
C14	H33	1.079427

Total SCF energy

	Value	Units
Total Energy	-958.84507956	Eh
Nuclear Repulsion	1006.67611611	Eh
Electronic Energy	-1965.52119567	Eh
One Electron Energy	-3307.50804941	Eh
Two Electron Energy	1341.98685374	Eh
Potential Energy	-1914.38230262	Eh
Kinetic Energy	955.53722306	Eh
Virial Ratio	2.00346178
Dispersion correction	-0.013327888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.80293	-33.06707	0.73586
y	-3.75383	4.94638	1.19255
z	3.92480	-3.92874	-0.00394
μ [Debye]			3.56186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84507956	Eh
Final Single Point Energy	-958.85840745
Nuclear Repulsion	1006.67611611	Eh
Dispersion correction	-0.013327888	Eh

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