octhilinone_CONF348_gas

Title:	octhilinone_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380365
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_CONF348_gas
S	-1.384495	0.793950	-1.776867
O	-2.981433	-0.007683	1.534114
N	-1.945790	-0.160929	-0.498248
C	1.928189	-2.048005	0.679319
C	0.761405	-1.571231	-0.176824
C	3.298569	-1.644334	0.138795
C	-0.582518	-2.066446	0.338462
C	3.503510	-0.144252	-0.061971
C	-1.775516	-1.601703	-0.485963
C	3.323573	0.689899	1.200940
C	3.626199	2.164379	0.975541
C	-2.537129	0.530638	0.542460
C	-2.516629	1.953463	0.202883
C	-1.940461	2.209868	-0.979203
H	1.893364	-3.138599	0.762691
H	1.801223	-1.671786	1.698991
H	0.906959	-1.906073	-1.210870
H	0.759056	-0.478308	-0.210135
H	3.467527	-2.152403	-0.815803
H	4.068993	-2.021261	0.818598
H	-0.728893	-1.752689	1.374698
H	-0.593973	-3.160917	0.346410
H	2.825620	0.226110	-0.838313
H	4.512654	0.017987	-0.454163
H	-2.695311	-2.030774	-0.086947
H	-1.686980	-1.943797	-1.519773
H	2.300724	0.588046	1.574889
H	3.972563	0.297584	1.990630
H	4.653936	2.311470	0.639025
H	2.969260	2.590140	0.214845
H	3.492130	2.746204	1.887831
H	-2.932233	2.699037	0.862319
H	-1.802298	3.171162	-1.450742

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	1.691660
S1	C14	1.717612
O2	C12	1.212672
N3	C12	1.382396
N3	C9	1.450853
C4	H15	1.094330
C4	H16	1.094254
C4	C6	1.527435
C4	C5	1.523706
C5	H17	1.096611
C5	H18	1.093433
C5	C7	1.522132
C6	C8	1.527270
C6	H19	1.094504
C6	H20	1.094422
C7	H22	1.094560
C7	H21	1.092545
C7	C9	1.522796
C8	H23	1.095176
C8	H24	1.094764
C8	C10	1.524182
C9	H25	1.090568
C9	H26	1.092534
C10	H27	1.093815
C10	H28	1.094856
C10	C11	1.521998
C11	H29	1.091385
C11	H30	1.091558
C11	H31	1.090306
C12	C13	1.462930
C13	H32	1.078639
C13	C14	1.339791
C14	H33	1.079594

Total SCF energy

	Value	Units
Total Energy	-958.84490768	Eh
Nuclear Repulsion	1028.47199765	Eh
Electronic Energy	-1987.31690532	Eh
One Electron Energy	-3351.18959338	Eh
Two Electron Energy	1363.87268806	Eh
Potential Energy	-1914.37863744	Eh
Kinetic Energy	955.53372977	Eh
Virial Ratio	2.00346527
Dispersion correction	-0.013595585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.05614	-25.36128	0.69486
y	-5.20874	5.52124	0.31250
z	5.74901	-6.87795	-1.12894
μ [Debye]			3.46189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84490768	Eh
Final Single Point Energy	-958.85850326
Nuclear Repulsion	1028.47199765	Eh
Dispersion correction	-0.013595585	Eh

Report data

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