octhilinone_CONF211_gas

Title:	octhilinone_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380398
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_CONF211_gas
S	-2.679214	-0.139363	-1.629673
O	-2.420093	0.891062	1.984940
N	-2.314898	-0.284233	0.017465
C	2.126965	-0.520074	-0.131127
C	0.689492	-0.362769	0.348587
C	3.008033	0.661413	0.255401
C	-0.182097	-1.559879	-0.003286
C	4.420468	0.606115	-0.322099
C	-1.612071	-1.448835	0.511051
C	5.230727	-0.636096	0.042853
C	5.396280	-0.846616	1.541695
C	-2.637983	0.816087	0.795400
C	-3.259443	1.811749	-0.079112
C	-3.331526	1.427415	-1.359479
H	2.136250	-0.642150	-1.220300
H	2.544842	-1.445923	0.278140
H	0.263235	0.545093	-0.088605
H	0.674748	-0.207780	1.432004
H	3.050513	0.737652	1.346328
H	2.531779	1.586850	-0.082800
H	0.249231	-2.471240	0.421927
H	-0.184800	-1.710660	-1.088319
H	4.967889	1.494273	0.008756
H	4.361223	0.679361	-1.412554
H	-1.620324	-1.358667	1.597531
H	-2.181263	-2.347377	0.258312
H	4.773549	-1.524452	-0.401872
H	6.217942	-0.552470	-0.419173
H	6.056306	-1.688896	1.750418
H	5.826755	0.034685	2.020973
H	4.444546	-1.053588	2.033192
H	-3.609566	2.757754	0.302740
H	-3.741744	1.978725	-2.191887

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	C14	1.718519
S1	N3	1.693156
O2	C12	1.211653
N3	C9	1.447028
N3	C12	1.385738
C4	C5	1.523548
C4	C6	1.523679
C4	H16	1.095133
C4	H15	1.096032
C5	C7	1.522023
C5	H18	1.094546
C5	H17	1.094096
C6	H19	1.094412
C6	H20	1.094363
C6	C8	1.526937
C7	H21	1.094271
C7	H22	1.095463
C7	C9	1.523712
C8	H23	1.094513
C8	H24	1.094517
C8	C10	1.527350
C9	H25	1.090246
C9	H26	1.093268
C10	H28	1.093186
C10	H27	1.093603
C10	C11	1.522581
C11	H29	1.090245
C11	H31	1.090965
C11	H30	1.091654
C12	C13	1.463669
C13	H32	1.078574
C13	C14	1.338749
C14	H33	1.079409

Total SCF energy

	Value	Units
Total Energy	-958.84534390	Eh
Nuclear Repulsion	999.01708233	Eh
Electronic Energy	-1957.86242624	Eh
One Electron Energy	-3292.35088203	Eh
Two Electron Energy	1334.48845580	Eh
Potential Energy	-1914.38044672	Eh
Kinetic Energy	955.53510282	Eh
Virial Ratio	2.00346428
Dispersion correction	-0.013052765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.65855	-34.61628	0.04227
y	-4.84887	4.58225	-0.26662
z	4.04384	-5.38894	-1.34510
μ [Debye]			3.48714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8453439	Eh
Final Single Point Energy	-958.85839667
Nuclear Repulsion	999.01708233	Eh
Dispersion correction	-0.013052765	Eh

Report data

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