octhilinone_CONF123_gas

Title:	octhilinone_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380435
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_CONF123_gas
S	-1.818870	0.677030	-1.635465
O	-2.149023	0.111612	2.074283
N	-1.977518	-0.195086	-0.192701
C	2.031411	-2.017260	-0.162662
C	0.647988	-1.573769	0.296065
C	3.166025	-1.567832	0.756003
C	-0.462169	-2.119411	-0.590903
C	3.235409	-0.064927	1.018550
C	-1.852588	-1.637017	-0.193585
C	3.365906	0.790897	-0.235714
C	3.508197	2.272341	0.084081
C	-2.068343	0.573737	0.956985
C	-2.045373	1.980638	0.554808
C	-1.911611	2.156314	-0.765661
H	2.206129	-1.649437	-1.178883
H	2.056863	-3.108923	-0.237619
H	0.598979	-0.481489	0.300151
H	0.477022	-1.884575	1.331822
H	4.116190	-1.899856	0.326015
H	3.073640	-2.086438	1.715042
H	-0.466953	-3.212837	-0.556072
H	-0.261695	-1.856257	-1.635356
H	4.090349	0.133056	1.672638
H	2.355752	0.256910	1.584907
H	-2.093087	-1.953768	0.821256
H	-2.611327	-2.065738	-0.853292
H	4.229263	0.454454	-0.818624
H	2.493650	0.646042	-0.879810
H	2.638407	2.641969	0.630020
H	4.386435	2.461094	0.703857
H	3.608663	2.872698	-0.820491
H	-2.120833	2.775861	1.279772
H	-1.866340	3.089496	-1.306504

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	1.693317
S1	C14	1.718558
O2	C12	1.211785
N3	C12	1.386043
N3	C9	1.447333
C4	C5	1.523474
C4	C6	1.527508
C4	H15	1.094772
C4	H16	1.094529
C5	H18	1.094816
C5	H17	1.093387
C5	C7	1.522132
C6	C8	1.527242
C6	H20	1.094186
C6	H19	1.094506
C7	C9	1.524412
C7	H22	1.095592
C7	H21	1.093991
C8	H24	1.094594
C8	H23	1.094509
C8	C10	1.524022
C9	H25	1.089988
C9	H26	1.093023
C10	C11	1.522233
C10	H28	1.093926
C10	H27	1.094698
C11	H30	1.091353
C11	H29	1.091425
C11	H31	1.090308
C12	C13	1.463436
C13	H32	1.078725
C13	C14	1.338803
C14	H33	1.079532

Total SCF energy

	Value	Units
Total Energy	-958.84509402	Eh
Nuclear Repulsion	1038.54213687	Eh
Electronic Energy	-1997.38723088	Eh
One Electron Energy	-3371.37768800	Eh
Two Electron Energy	1373.99045712	Eh
Potential Energy	-1914.37922201	Eh
Kinetic Energy	955.53412800	Eh
Virial Ratio	2.00346504
Dispersion correction	-0.013994361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.40816	-25.13284	0.27532
y	-4.69967	4.92340	0.22373
z	1.96177	-3.25736	-1.29558
μ [Debye]			3.41434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84509402	Eh
Final Single Point Energy	-958.85908838
Nuclear Repulsion	1038.54213687	Eh
Dispersion correction	-0.013994361	Eh

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