vernolate_CONF17_gas

Title:	vernolate_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365648
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_CONF17_gas
S	-1.088895	-0.574454	-1.042259
O	-0.791028	1.296706	0.785144
N	1.151308	0.375851	0.064391
C	1.875873	-0.566861	-0.765579
C	1.949321	1.237749	0.924329
C	2.415725	-1.778209	-0.008511
C	2.604284	2.404075	0.190282
C	-0.197576	0.510949	0.084006
C	1.350523	-2.598083	0.702868
C	1.617368	3.331005	-0.502631
C	-2.789324	-0.093964	-0.635878
C	-3.335134	-0.735549	0.630987
C	-3.430610	-2.250977	0.558292
H	2.707618	-0.037027	-1.238357
H	1.242232	-0.898477	-1.588305
H	2.720553	0.627603	1.401669
H	1.310163	1.613984	1.720593
H	2.945771	-2.402890	-0.732357
H	3.173452	-1.456788	0.711515
H	3.186313	2.964059	0.927449
H	3.332844	2.031398	-0.536083
H	1.798837	-3.448859	1.216172
H	0.822419	-2.007011	1.451228
H	0.605782	-2.981966	0.005915
H	2.135361	4.172956	-0.962192
H	1.069692	2.816054	-1.292113
H	0.883296	3.728736	0.197541
H	-3.371397	-0.403029	-1.507170
H	-2.831904	0.992272	-0.579517
H	-2.723502	-0.430099	1.480358
H	-4.329470	-0.314116	0.807200
H	-4.082314	-2.571098	-0.256616
H	-2.451702	-2.703921	0.397883
H	-3.836068	-2.661378	1.483184

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	1.800284
S1	C11	1.813140
O2	C8	1.208799
N3	C4	1.450017
N3	C5	1.455743
N3	C8	1.355774
C4	C6	1.527074
C4	H14	1.093637
C4	H15	1.090114
C5	H16	1.093129
C5	C7	1.525817
C5	H17	1.088169
C6	H19	1.093572
C6	C9	1.520825
C6	H18	1.093219
C7	H20	1.093506
C7	H21	1.094209
C7	C10	1.520964
C9	H22	1.090085
C9	H23	1.090093
C9	H24	1.089839
C10	H25	1.090135
C10	H26	1.090140
C10	H27	1.089630
C11	H29	1.088530
C11	H28	1.092465
C11	C12	1.521344
C12	H30	1.090332
C12	C13	1.520172
C12	H31	1.094240
C13	H34	1.090069
C13	H32	1.091453
C13	H33	1.090482

Total SCF energy

	Value	Units
Total Energy	-921.97779359	Eh
Nuclear Repulsion	998.28079748	Eh
Electronic Energy	-1920.25859107	Eh
One Electron Energy	-3242.30849312	Eh
Two Electron Energy	1322.04990205	Eh
Potential Energy	-1840.75694518	Eh
Kinetic Energy	918.77915159	Eh
Virial Ratio	2.00348140
Dispersion correction	-0.015079067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29527	-3.58866	0.70662
y	-2.90188	2.52035	-0.38154
z	3.21634	-3.41355	-0.19722
μ [Debye]			2.10182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97779359	Eh
Final Single Point Energy	-921.99287265
Nuclear Repulsion	998.28079748	Eh
Dispersion correction	-0.015079067	Eh

Report data

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