vernolate_CONF207_gas

Title:	vernolate_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365638
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_CONF207_gas
S	-1.067517	-0.765475	-0.320000
O	-0.679616	1.364877	1.181291
N	1.197864	0.508463	0.249065
C	1.849986	-0.527737	-0.527529
C	2.030258	1.493089	0.928130
C	2.252346	-1.748349	0.292048
C	2.035383	2.863208	0.260862
C	-0.134761	0.538581	0.487424
C	2.946552	-2.797208	-0.563506
C	2.513803	2.841555	-1.182796
C	-2.738817	-0.321769	0.222057
C	-3.730402	-1.302282	-0.389749
C	-5.157984	-0.986073	0.034817
H	2.734397	-0.086623	-0.993197
H	1.207129	-0.827231	-1.359211
H	3.045725	1.090332	0.954059
H	1.705281	1.591019	1.964813
H	2.912236	-1.435512	1.106310
H	1.362524	-2.175214	0.759654
H	1.033706	3.291282	0.318670
H	2.681754	3.515963	0.854371
H	3.850049	-2.400466	-1.029959
H	3.238284	-3.662042	0.031315
H	2.293657	-3.154009	-1.361522
H	2.519292	3.845072	-1.607771
H	3.528929	2.447529	-1.266214
H	1.864417	2.229493	-1.809830
H	-2.957318	0.698608	-0.091822
H	-2.782191	-0.351993	1.310605
H	-3.654160	-1.270910	-1.479419
H	-3.475059	-2.321923	-0.090981
H	-5.450314	0.019210	-0.271255
H	-5.864099	-1.685170	-0.412954
H	-5.273820	-1.048008	1.117591

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	1.812166
S1	C8	1.795140
O2	C8	1.208753
N3	C8	1.354109
N3	C4	1.449852
N3	C5	1.457222
C4	C6	1.524301
C4	H14	1.092525
C4	H15	1.093004
C5	H17	1.090831
C5	H16	1.092730
C5	C7	1.523975
C6	H18	1.093775
C6	C9	1.521184
C6	H19	1.092086
C7	C10	1.521020
C7	H21	1.093681
C7	H20	1.090846
C9	H22	1.091462
C9	H24	1.091058
C9	H23	1.089430
C10	H25	1.089807
C10	H27	1.090639
C10	H26	1.092106
C11	H28	1.089694
C11	H29	1.089831
C11	C12	1.522811
C12	H31	1.092763
C12	H30	1.092784
C12	C13	1.522575
C13	H34	1.090712
C13	H33	1.089878
C13	H32	1.090748

Total SCF energy

	Value	Units
Total Energy	-921.97836223	Eh
Nuclear Repulsion	962.92072730	Eh
Electronic Energy	-1884.89908953	Eh
One Electron Energy	-3171.46273728	Eh
Two Electron Energy	1286.56364776	Eh
Potential Energy	-1840.75810841	Eh
Kinetic Energy	918.77974619	Eh
Virial Ratio	2.00348137
Dispersion correction	-0.013128856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39874	-3.82514	0.57360
y	-1.86538	1.42465	-0.44074
z	-3.45829	3.11245	-0.34585
μ [Debye]			2.03799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97836223	Eh
Final Single Point Energy	-921.99149108
Nuclear Repulsion	962.9207273	Eh
Dispersion correction	-0.013128856	Eh

Report data

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