vernolate_CONF80_gas

Title:	vernolate_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365624
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_CONF80_gas
S	-0.978359	-1.397929	-0.732806
O	-0.921194	1.224482	-0.466933
N	1.112571	0.270760	-0.690975
C	1.963255	-0.883301	-0.905173
C	1.751370	1.575615	-0.587172
C	2.771776	-1.299640	0.319474
C	1.843661	2.126474	0.831339
C	-0.237883	0.236547	-0.609008
C	1.917524	-1.698166	1.512840
C	2.510769	3.494223	0.850515
C	-2.722991	-0.952829	-0.543215
C	-3.150049	-0.742497	0.900029
C	-4.636914	-0.428889	0.999489
H	2.643282	-0.652441	-1.730597
H	1.360885	-1.724290	-1.250094
H	1.216323	2.287602	-1.219113
H	2.755178	1.475887	-1.007884
H	3.408224	-2.137377	0.021703
H	3.456490	-0.494066	0.600165
H	0.840872	2.200164	1.253487
H	2.402542	1.431308	1.462818
H	2.541743	-2.002358	2.352936
H	1.290198	-0.873357	1.851302
H	1.255337	-2.529074	1.269246
H	2.570916	3.890061	1.863745
H	3.526999	3.453070	0.453987
H	1.952361	4.214665	0.250908
H	-3.267476	-1.788430	-0.989011
H	-2.924784	-0.070369	-1.149912
H	-2.916046	-1.637154	1.481368
H	-2.570013	0.074543	1.329602
H	-5.246366	-1.239026	0.595199
H	-4.938224	-0.277979	2.035892
H	-4.887338	0.479359	0.449687

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	1.810469
S1	C8	1.798650
O2	C8	1.209593
N3	C8	1.353372
N3	C4	1.449621
N3	C5	1.456532
C4	C6	1.525387
C4	H14	1.094101
C4	H15	1.090451
C5	H17	1.092966
C5	C7	1.524512
C5	H16	1.092039
C6	H19	1.093878
C6	C9	1.520754
C6	H18	1.093406
C7	H21	1.092872
C7	C10	1.521886
C7	H20	1.090516
C9	H23	1.090140
C9	H22	1.089928
C9	H24	1.090063
C10	H26	1.091628
C10	H25	1.089468
C10	H27	1.091048
C11	C12	1.519727
C11	H28	1.092441
C11	H29	1.089742
C12	H30	1.092302
C12	C13	1.522830
C12	H31	1.090197
C13	H33	1.089813
C13	H32	1.091423
C13	H34	1.090829

Total SCF energy

	Value	Units
Total Energy	-921.97900848	Eh
Nuclear Repulsion	981.84395316	Eh
Electronic Energy	-1903.82296164	Eh
One Electron Energy	-3209.37785902	Eh
Two Electron Energy	1305.55489738	Eh
Potential Energy	-1840.75896592	Eh
Kinetic Energy	918.77995744	Eh
Virial Ratio	2.00348185
Dispersion correction	-0.014357771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.39616	-3.65890	0.73727
y	3.90548	-4.27509	-0.36961
z	9.06838	-8.99254	0.07585
μ [Debye]			2.10514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97900848	Eh
Final Single Point Energy	-921.99336625
Nuclear Repulsion	981.84395316	Eh
Dispersion correction	-0.014357771	Eh

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