molinate_CONF7_gas

Title:	molinate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367300
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF7_gas
S	1.740727	1.277596	0.008724
O	1.304318	-1.169064	-0.871120
N	-0.550867	0.117705	-0.716189
C	-2.969823	-1.355311	0.655213
C	-2.657041	-0.007338	1.303153
C	-1.883173	-1.921080	-0.251688
C	-2.573930	1.145981	0.301491
C	-1.360765	-0.942282	-1.297574
C	-1.194613	1.354289	-0.318640
C	0.776809	-0.118260	-0.586824
C	3.367923	0.489111	0.128243
C	3.546924	-0.347277	1.380260
H	-3.187035	-2.086594	1.437656
H	-3.897032	-1.249052	0.081253
H	-3.450261	0.212886	2.021060
H	-1.732308	-0.069138	1.885774
H	-2.276524	-2.801820	-0.766740
H	-1.034580	-2.271881	0.339957
H	-2.837173	2.087169	0.790097
H	-3.330050	1.005119	-0.476353
H	-0.758172	-1.474837	-2.031274
H	-2.185755	-0.481472	-1.846997
H	-1.273041	2.042778	-1.167174
H	-0.568589	1.845261	0.426949
H	3.531548	-0.099332	-0.772881
H	4.071798	1.322431	0.109744
H	3.393273	0.247548	2.279817
H	2.848891	-1.181554	1.394669
H	4.557495	-0.757719	1.416383

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	C11	1.812115
S1	C10	1.797840
O2	C10	1.209661
N3	C9	1.449688
N3	C10	1.354673
N3	C8	1.455169
C4	C6	1.524261
C4	H13	1.092782
C4	H14	1.095645
C4	C5	1.527969
C5	H16	1.094713
C5	H15	1.092285
C5	C7	1.529830
C6	C8	1.524740
C6	H17	1.093484
C6	H18	1.092344
C7	C9	1.526588
C7	H19	1.092642
C7	H20	1.093893
C8	H22	1.093078
C8	H21	1.088599
C9	H24	1.090350
C9	H23	1.095526
C11	H25	1.088606
C11	H26	1.090965
C11	C12	1.516289
C12	H29	1.091339
C12	H28	1.087877
C12	H27	1.089325

Total SCF energy

	Value	Units
Total Energy	-881.45346439	Eh
Nuclear Repulsion	869.43500435	Eh
Electronic Energy	-1750.88846874	Eh
One Electron Energy	-2931.51561092	Eh
Two Electron Energy	1180.62714219	Eh
Potential Energy	-1759.96278182	Eh
Kinetic Energy	878.50931743	Eh
Virial Ratio	2.00335130
Dispersion correction	-0.011878635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.77325	6.99564	-0.77761
y	-3.51062	3.92141	0.41079
z	5.02208	-4.77170	0.25038
μ [Debye]			2.32420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45346439	Eh
Final Single Point Energy	-881.46534303
Nuclear Repulsion	869.43500435	Eh
Dispersion correction	-0.011878635	Eh

Report data

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