vernolate_CONF163_gas

Title:	vernolate_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365650
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF163_gas
S	-1.193521	-1.063221	-0.925530
O	-0.971970	1.529952	-0.490447
N	0.997340	0.439490	-0.716301
C	1.726938	-0.805597	-0.860093
C	1.735920	1.674715	-0.496746
C	1.975191	-1.556323	0.444306
C	1.886954	2.076583	0.967334
C	-0.354148	0.506630	-0.671295
C	2.697145	-2.872674	0.200439
C	2.648535	3.386626	1.105739
C	-2.910042	-0.516229	-0.720540
C	-3.348971	-0.365885	0.727885
C	-3.306300	-1.663446	1.518893
H	2.681913	-0.571878	-1.337008
H	1.204200	-1.455770	-1.566919
H	1.244593	2.480171	-1.043842
H	2.722846	1.547136	-0.947089
H	2.561162	-0.930745	1.121767
H	1.019348	-1.741368	0.938823
H	0.897323	2.173903	1.415811
H	2.406252	1.287319	1.516316
H	2.887102	-3.398285	1.135515
H	2.107308	-3.535935	-0.434305
H	3.660215	-2.718401	-0.289358
H	2.124626	4.203665	0.607869
H	2.768168	3.664387	2.152314
H	3.646673	3.319845	0.669008
H	-3.501012	-1.283608	-1.225596
H	-3.038832	0.414065	-1.271392
H	-2.738070	0.397634	1.210333
H	-4.371105	0.024731	0.719956
H	-2.293986	-2.064981	1.569807
H	-3.652628	-1.509790	2.540701
H	-3.942885	-2.426491	1.067236

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	1.813192
S1	C8	1.798225
O2	C8	1.208966
N3	C8	1.353903
N3	C4	1.450252
N3	C5	1.455845
C4	H14	1.092726
C4	C6	1.525344
C4	H15	1.093427
C5	H16	1.090631
C5	H17	1.092295
C5	C7	1.525726
C6	C9	1.521009
C6	H18	1.092549
C6	H19	1.091982
C7	H21	1.092698
C7	C10	1.521635
C7	H20	1.090859
C9	H22	1.089366
C9	H24	1.091423
C9	H23	1.091202
C10	H27	1.091546
C10	H26	1.089395
C10	H25	1.090829
C11	H29	1.088794
C11	C12	1.520920
C11	H28	1.092336
C12	H31	1.094258
C12	H30	1.090375
C12	C13	1.520256
C13	H34	1.091546
C13	H32	1.090230
C13	H33	1.089791

Total SCF energy

	Value	Units
Total Energy	-921.97890194	Eh
Nuclear Repulsion	978.36226328	Eh
Electronic Energy	-1900.34116522	Eh
One Electron Energy	-3202.38205061	Eh
Two Electron Energy	1302.04088539	Eh
Potential Energy	-1840.76298919	Eh
Kinetic Energy	918.78408725	Eh
Virial Ratio	2.00347722
Dispersion correction	-0.013616865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.73920	-7.04511	0.69409
y	-1.23769	0.79587	-0.44181
z	9.22996	-9.09077	0.13919
μ [Debye]			2.12104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97890194	Eh
Final Single Point Energy	-921.99251881
Nuclear Repulsion	978.36226328	Eh
Dispersion correction	-0.013616865	Eh

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