VAMIDOTHION_4

Title:	VAMIDOTHION_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285504
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C8H19NO4PS2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
VAMIDOTHION_4
S	-2.606608	-1.536955	0.490417
S	1.792597	-2.017354	0.165458
P	1.888287	-0.018407	-0.334678
O	3.327981	0.059227	-0.939038
O	1.886966	0.867456	0.980833
O	-3.389166	1.610408	0.680778
O	0.773238	0.456801	-1.182525
N	-1.307841	1.769769	-0.066251
C	-2.558526	-0.199620	-0.743066
C	-0.867150	-1.602848	0.979909
C	0.005665	-2.262479	-0.081679
C	-3.827258	-0.246260	-1.592194
C	-2.409880	1.107036	-0.022960
C	-1.068023	3.019372	0.644984
C	3.849092	1.285201	-1.488808
C	2.827257	0.658340	2.046100
H	-1.682779	-0.325737	-1.378510
H	-0.847499	-2.169986	1.910071
H	-0.522704	-0.597013	1.220705
H	-0.233680	-1.911385	-1.081940
H	-0.126441	-3.343408	-0.072587
H	-4.735979	-0.233825	-0.986803
H	-3.861414	0.595032	-2.283863
H	-3.836994	-1.169014	-2.167601
H	-0.517406	1.343809	-0.589372
H	0.006404	3.164166	0.701860
H	-1.486507	2.969000	1.647213
H	-1.521962	3.851301	0.109174
H	4.852517	1.058052	-1.832873
H	3.229249	1.606679	-2.323315
H	3.884258	2.059448	-0.722712
H	2.646178	1.442031	2.775011
H	2.665052	-0.318182	2.501568
H	3.848924	0.727882	1.674414
H	-4.131002	0.998373	0.745055

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C9	1.819961
S1	C10	1.808220
S2	P3	2.062785
S2	C11	1.820519
P3	O5	1.585977
P3	O4	1.563329
P3	O7	1.479189
O4	C15	1.441116
O5	C16	1.436200
O6	C13	1.306764
O6	H35	0.963867
N8	C14	1.457695
N8	C13	1.286693
N8	H25	1.039175
C9	C12	1.527375
C9	C13	1.499333
C9	H17	1.089324
C10	C11	1.524430
C10	H19	1.090105
C10	H18	1.089602
C11	H21	1.089010
C11	H20	1.086773
C12	H22	1.091983
C12	H23	1.089654
C12	H24	1.087503
C14	H28	1.088696
C14	H27	1.087258
C14	H26	1.085630
C15	H31	1.089770
C15	H30	1.088097
C15	H29	1.084822
C16	H33	1.089659
C16	H34	1.089399
C16	H32	1.085483

Total SCF energy

	Value	Units
Total Energy	-1809.69731233	Eh
Nuclear Repulsion	1739.15265585	Eh
Electronic Energy	-3548.84996818	Eh
One Electron Energy	-5929.73094068	Eh
Two Electron Energy	2380.88097250	Eh
Potential Energy	-3614.45433116	Eh
Kinetic Energy	1804.75701883	Eh
Virial Ratio	2.00273737
Dispersion correction	-0.018733203	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.12965	3.04388	-1.08577
y	9.95734	-8.42878	1.52856
z	0.17944	0.23337	0.41281
μ [Debye]			4.87985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.69731233	Eh
Final Single Point Energy	-1809.71599742
Nuclear Repulsion	1739.15265585	Eh
Zero point vibrational energy	0.28946908	Eh
Dispersion correction	-0.018733203	Eh


Total enthalpy	-1809.40450227	Eh
Final Gibbs free energy	-1809.47409714	Eh

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