octhilinone_CONF345_gas

Title:	octhilinone_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380366
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_CONF345_gas
S	-3.417324	-0.720682	0.142032
O	-1.699445	2.301315	-1.304536
N	-2.192081	0.175858	-0.606890
C	2.215794	-1.127266	1.402713
C	1.345453	-1.057992	0.153870
C	3.565487	-1.807380	1.184374
C	-0.028078	-0.460129	0.428168
C	4.477942	-1.139140	0.158262
C	-0.884539	-0.401243	-0.829275
C	4.857036	0.297481	0.497862
C	5.854171	0.888771	-0.488254
C	-2.483899	1.511609	-0.824778
C	-3.856982	1.746657	-0.376405
C	-4.438558	0.661497	0.150604
H	1.674590	-1.672340	2.182271
H	2.362072	-0.117786	1.798581
H	1.233140	-2.065051	-0.264117
H	1.845019	-0.464990	-0.618663
H	3.393428	-2.845221	0.881971
H	4.091179	-1.858422	2.142863
H	0.078697	0.551300	0.829301
H	-0.540107	-1.048120	1.196839
H	4.016466	-1.167530	-0.834113
H	5.392119	-1.734546	0.070016
H	-1.005356	-1.397930	-1.262444
H	-0.403323	0.218138	-1.586792
H	3.962363	0.925994	0.523427
H	5.276003	0.331024	1.508649
H	5.449512	0.898966	-1.501673
H	6.114527	1.915109	-0.229127
H	6.779001	0.309928	-0.511634
H	-4.322959	2.715312	-0.466300
H	-5.436877	0.577700	0.552637

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	1.692894
S1	C14	1.718549
O2	C12	1.212094
N3	C9	1.446432
N3	C12	1.384508
C4	H15	1.094403
C4	H16	1.094147
C4	C6	1.527055
C4	C5	1.523779
C5	C7	1.522914
C5	H17	1.096127
C5	H18	1.094543
C6	H19	1.094608
C6	H20	1.094376
C6	C8	1.527097
C7	H22	1.094880
C7	C9	1.522549
C7	H21	1.093296
C8	H24	1.094539
C8	H23	1.094794
C8	C10	1.524113
C9	H26	1.090428
C9	H25	1.093443
C10	H28	1.094691
C10	H27	1.093674
C10	C11	1.521948
C11	H30	1.090093
C11	H31	1.091291
C11	H29	1.091270
C12	C13	1.463435
C13	C14	1.339232
C13	H32	1.078660
C14	H33	1.079488

Total SCF energy

	Value	Units
Total Energy	-958.84557911	Eh
Nuclear Repulsion	976.46511957	Eh
Electronic Energy	-1935.31069868	Eh
One Electron Energy	-3247.17133463	Eh
Two Electron Energy	1311.86063594	Eh
Potential Energy	-1914.37896551	Eh
Kinetic Energy	955.53338640	Eh
Virial Ratio	2.00346633
Dispersion correction	-0.012161582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.51498	-38.04924	-0.53426
y	-5.46813	4.39724	-1.07089
z	4.35186	-3.68048	0.67138
μ [Debye]			3.48791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84557911	Eh
Final Single Point Energy	-958.85774069
Nuclear Repulsion	976.46511957	Eh
Dispersion correction	-0.012161582	Eh

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