VAMIDOTHION_1

Title:	VAMIDOTHION_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285507
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_1
S	2.542184	-1.756838	-0.425126
S	-1.885360	-1.683693	-0.881890
P	-2.556413	0.016773	-0.028588
O	-1.820004	1.192845	-0.688831
O	-2.523800	0.093901	1.519825
O	0.960494	1.032947	0.640193
O	-4.079923	0.115642	-0.349434
N	2.761127	1.736234	-0.501238
C	2.889152	-0.380307	0.718075
C	0.786634	-2.073062	-0.137916
C	-0.092981	-1.355006	-1.148883
C	4.403254	-0.233445	0.809872
C	2.128743	0.864274	0.288859
C	2.106804	2.917432	-1.022982
C	-1.756049	2.541932	-0.148280
C	-1.415932	-0.269662	2.385970
H	2.488440	-0.654786	1.693831
H	0.543722	-1.775557	0.880080
H	0.652175	-3.152263	-0.208005
H	0.087414	-1.718555	-2.158973
H	0.060470	-0.280916	-1.135123
H	4.867918	-0.106099	-0.170227
H	4.668249	0.619058	1.435134
H	4.836688	-1.128421	1.251885
H	3.708179	1.547399	-0.772589
H	2.822502	3.485598	-1.610456
H	1.742131	3.543751	-0.209376
H	1.264444	2.645153	-1.660365
H	-1.719337	3.202243	-1.008009
H	-2.639736	2.755394	0.449079
H	-0.845640	2.609787	0.440417
H	-1.677671	0.116436	3.365055
H	-1.347326	-1.355239	2.418569
H	-0.494418	0.181265	2.020509
H	-4.691605	-0.051841	0.373500

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	1.822672
S1	C10	1.806777
S2	P3	2.017429
S2	C11	1.841723
P3	O7	1.560064
P3	O5	1.550676
P3	O4	1.536673
O4	C15	1.454758
O5	C16	1.452500
O6	C13	1.231540
O7	H35	0.961685
N8	C14	1.447613
N8	C13	1.335843
N8	H25	1.003094
C9	C12	1.523975
C9	C13	1.520339
C9	H17	1.089958
C10	C11	1.520323
C10	H19	1.089801
C10	H18	1.088040
C11	H20	1.088573
C11	H21	1.085083
C12	H22	1.092119
C12	H23	1.089925
C12	H24	1.088220
C14	H28	1.090854
C14	H27	1.089595
C14	H26	1.086353
C15	H30	1.087799
C15	H31	1.086284
C15	H29	1.084662
C16	H34	1.089075
C16	H33	1.088231
C16	H32	1.084521

Total SCF energy

	Value	Units
Total Energy	-1809.67285773	Eh
Nuclear Repulsion	1734.13127417	Eh
Electronic Energy	-3543.80413190	Eh
One Electron Energy	-5919.54504538	Eh
Two Electron Energy	2375.74091348	Eh
Potential Energy	-3614.42442624	Eh
Kinetic Energy	1804.75156850	Eh
Virial Ratio	2.00272685
Dispersion correction	-0.019400172	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.53417	-17.32744	-0.79327
y	10.65582	-9.65632	0.99949
z	5.45986	-4.73374	0.72613
μ [Debye]			3.73178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1809.67285773	Eh
Final Single Point Energy	-1809.69243227
Nuclear Repulsion	1734.13127417	Eh
Zero point vibrational energy	0.28766775	Eh
Dispersion correction	-0.019400172	Eh


Total enthalpy	-1809.38209044	Eh
Final Gibbs free energy	-1809.45298382	Eh

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