octhilinone_CONF411_gas

Title:	octhilinone_CONF411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380346
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_CONF411_gas
S	-2.838322	-0.751615	-1.417456
O	-2.483940	1.626096	1.476292
N	-2.340762	-0.193227	0.099614
C	2.085852	-0.378132	-0.429781
C	0.626308	-0.824162	-0.398345
C	3.001364	-1.168358	0.499640
C	-0.042240	-0.626222	0.955953
C	4.482751	-0.838936	0.340120
C	-1.518305	-1.000087	0.981155
C	4.849839	0.595721	0.703967
C	6.349685	0.848347	0.645696
C	-2.759123	1.082690	0.427456
C	-3.556768	1.592557	-0.687644
C	-3.667342	0.725100	-1.702662
H	2.132993	0.687600	-0.187141
H	2.459013	-0.469933	-1.454804
H	0.561914	-1.878957	-0.689817
H	0.077808	-0.264394	-1.160487
H	2.854539	-2.237659	0.314803
H	2.713421	-1.000684	1.542224
H	0.063792	0.411652	1.281110
H	0.453844	-1.236792	1.715489
H	4.792623	-1.041891	-0.691067
H	5.065203	-1.521436	0.967011
H	-1.914003	-0.881837	1.990762
H	-1.653653	-2.049074	0.707562
H	4.341779	1.294458	0.034334
H	4.479030	0.819014	1.709399
H	6.745262	0.650699	-0.351947
H	6.592628	1.880938	0.896814
H	6.887459	0.204364	1.343542
H	-4.000295	2.575435	-0.663778
H	-4.198660	0.862159	-2.632222

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	1.691409
S1	C14	1.717354
O2	C12	1.212878
N3	C12	1.382198
N3	C9	1.450715
C4	C5	1.526499
C4	H16	1.094691
C4	C6	1.525268
C4	H15	1.094021
C5	C7	1.523240
C5	H18	1.093185
C5	H17	1.096219
C6	C8	1.525933
C6	H20	1.094535
C6	H19	1.095047
C7	C9	1.522885
C7	H22	1.093522
C7	H21	1.092773
C8	H24	1.094554
C8	H23	1.095700
C8	C10	1.524919
C9	H25	1.090810
C9	H26	1.092495
C10	C11	1.522089
C10	H28	1.094647
C10	H27	1.093054
C11	H31	1.091285
C11	H30	1.090104
C11	H29	1.091255
C12	C13	1.462754
C13	H32	1.078580
C13	C14	1.339765
C14	H33	1.079428

Total SCF energy

	Value	Units
Total Energy	-958.84463141	Eh
Nuclear Repulsion	990.06304043	Eh
Electronic Energy	-1948.90767185	Eh
One Electron Energy	-3274.42670691	Eh
Two Electron Energy	1325.51903506	Eh
Potential Energy	-1914.38217149	Eh
Kinetic Energy	955.53754007	Eh
Virial Ratio	2.00346097
Dispersion correction	-0.012713258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.64676	-36.69175	-0.04498
y	-2.62770	1.83591	-0.79179
z	4.41954	-5.52629	-1.10675
μ [Debye]			3.46082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84463141	Eh
Final Single Point Energy	-958.85734467
Nuclear Repulsion	990.06304043	Eh
Dispersion correction	-0.012713258	Eh

Report data

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