AZAMETHIPHOS_1

Title:	AZAMETHIPHOS_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285737
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C9H11ClN2O5PS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
AZAMETHIPHOS_1
Cl	-6.247298	-0.402404	0.510341
S	1.527211	-1.053330	0.656087
P	3.155505	0.005180	0.010286
O	-1.723539	1.992503	-0.249686
O	3.882061	0.284916	1.345406
O	4.069733	-0.798278	-0.951335
O	0.482465	2.128432	-0.633145
O	2.804401	1.245076	-0.800804
N	-0.636759	0.093077	-0.562895
N	-2.506365	-1.424177	-0.254450
C	-1.973791	-0.237426	-0.305390
C	0.418506	-0.844372	-0.799132
C	-2.627981	0.963236	-0.124820
C	-0.517684	1.451742	-0.501361
C	-3.970989	0.989425	0.133158
C	-4.565556	-0.273104	0.192582
C	-3.819452	-1.433289	-0.000872
C	5.078489	1.105022	1.451326
C	4.700295	-2.049586	-0.594385
H	-0.044923	-1.814987	-0.962842
H	0.995479	-0.573028	-1.680324
H	-4.534133	1.899790	0.280462
H	-4.302436	-2.400022	0.050917
H	5.388333	1.035757	2.487760
H	4.831026	2.131332	1.192272
H	5.854302	0.718218	0.793576
H	5.320297	-1.919454	0.290528
H	5.312515	-2.323515	-1.446351
H	3.938414	-2.806506	-0.416890
H	1.859554	1.647760	-0.724432

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.716376
S2	P3	2.046666
S2	C12	1.841345
P3	O6	1.551152
P3	O5	1.545536
P3	O8	1.522657
O4	C13	1.375862
O4	C14	1.345306
O5	C18	1.454384
O6	C19	1.445958
O7	C14	1.214732
O8	H30	1.029914
N9	C12	1.431154
N9	C11	1.401141
N9	C14	1.365260
N10	C17	1.337379
N10	C11	1.301771
C11	C13	1.379188
C12	H20	1.087962
C12	H21	1.087669
C13	C15	1.367812
C15	C16	1.396789
C15	H22	1.080553
C16	C17	1.392884
C17	H23	1.081910
C18	H26	1.088181
C18	H25	1.087041
C18	H24	1.083973
C19	H29	1.088529
C19	H27	1.088305
C19	H28	1.084295

Total SCF energy

	Value	Units
Total Energy	-2034.95398659	Eh
Nuclear Repulsion	1935.62311103	Eh
Electronic Energy	-3970.57709762	Eh
One Electron Energy	-6625.95603501	Eh
Two Electron Energy	2655.37893739	Eh
Potential Energy	-4064.56885893	Eh
Kinetic Energy	2029.61487234	Eh
Virial Ratio	2.00263060
Dispersion correction	-0.013895971	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	29.47072	-26.21541	3.25531
y	-3.57025	2.75375	-0.81649
z	-0.87960	1.00721	0.12761
μ [Debye]			8.53680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.95398659	Eh
Final Single Point Energy	-2034.96792684
Nuclear Repulsion	1935.62311103	Eh
Zero point vibrational energy	0.21493822	Eh
Dispersion correction	-0.013895971	Eh


Total enthalpy	-2034.73300728	Eh
Final Gibbs free energy	-2034.7995418	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License