vernolate_CONF30_gas

Title:	vernolate_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365632
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_CONF30_gas
S	-0.951973	-1.372977	0.215220
O	-0.593291	0.612392	-1.485540
N	1.135239	0.268400	-0.061705
C	1.757876	-0.450004	1.034086
C	1.891506	1.382040	-0.616360
C	2.863182	-1.410244	0.602864
C	1.838370	2.644677	0.240353
C	-0.092442	0.001036	-0.571204
C	2.402166	-2.515761	-0.333561
C	0.436025	3.197242	0.444887
C	-2.568779	-1.267310	-0.598198
C	-3.627360	-0.556267	0.234105
C	-3.334239	0.910539	0.502291
H	0.998234	-0.987312	1.602617
H	2.172280	0.285967	1.728713
H	1.513005	1.593421	-1.614328
H	2.931032	1.065549	-0.734481
H	3.678253	-0.848615	0.137813
H	3.287164	-1.844682	1.512145
H	2.307951	2.460596	1.211154
H	2.464928	3.394742	-0.249876
H	3.231014	-3.176525	-0.587060
H	1.617415	-3.122577	0.117959
H	2.006849	-2.114077	-1.266419
H	-0.059087	3.392962	-0.505864
H	-0.192786	2.502878	1.002701
H	0.466948	4.130671	1.007095
H	-2.863867	-2.299856	-0.788538
H	-2.423383	-0.781157	-1.562737
H	-4.576365	-0.646959	-0.303275
H	-3.763584	-1.086463	1.179883
H	-2.425761	1.031048	1.093297
H	-3.201415	1.467915	-0.424454
H	-4.150500	1.370713	1.059279

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	C8	1.801435
S1	C11	1.812974
O2	C8	1.208560
N3	C5	1.455945
N3	C4	1.450703
N3	C8	1.355829
C4	H14	1.090405
C4	C6	1.526340
C4	H15	1.093568
C5	H17	1.093039
C5	H16	1.088065
C5	C7	1.526772
C6	H18	1.093636
C6	H19	1.093293
C6	C9	1.520393
C7	H21	1.093388
C7	H20	1.094005
C7	C10	1.521096
C9	H22	1.089890
C9	H24	1.089885
C9	H23	1.089922
C10	H26	1.090276
C10	H25	1.089665
C10	H27	1.090103
C11	H29	1.089872
C11	H28	1.090623
C11	C12	1.522795
C12	H30	1.094355
C12	H31	1.092777
C12	C13	1.519659
C13	H33	1.089572
C13	H32	1.090478
C13	H34	1.090082

Total SCF energy

	Value	Units
Total Energy	-921.97705484	Eh
Nuclear Repulsion	1004.07863183	Eh
Electronic Energy	-1926.05568667	Eh
One Electron Energy	-3253.92517991	Eh
Two Electron Energy	1327.86949324	Eh
Potential Energy	-1840.75615592	Eh
Kinetic Energy	918.77910108	Eh
Virial Ratio	2.00348066
Dispersion correction	-0.015541237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07521	-2.48833	0.58687
y	5.61367	-5.69823	-0.08456
z	3.63525	-3.06046	0.57479
μ [Debye]			2.09904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97705484	Eh
Final Single Point Energy	-921.99259608
Nuclear Repulsion	1004.07863183	Eh
Dispersion correction	-0.015541237	Eh

Report data

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