AZAMETHIPHOS_3

Title:	AZAMETHIPHOS_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285735
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_3
Cl	-4.648301	-2.417693	0.011962
S	1.868451	1.101323	-0.885942
P	2.478986	-0.634171	0.079821
O	-2.673427	2.332388	-0.264677
O	3.213146	-1.327740	-1.107167
O	3.523626	-0.270003	1.186210
O	-1.031266	3.902638	-0.198386
O	1.365563	-1.373854	0.712263
N	-0.587732	1.657763	0.207635
N	-1.123273	-0.713642	0.406202
C	-1.390216	0.562063	0.201684
C	0.833185	1.778634	0.453482
C	-2.685495	0.990858	-0.085438
C	-1.381006	2.781523	-0.100120
C	-3.724401	0.115048	-0.154598
C	-3.411536	-1.239544	0.076572
C	-2.124225	-1.626176	0.347151
C	3.687668	-2.691507	-1.026514
C	4.771521	0.391176	0.907081
H	1.035417	2.845714	0.510824
H	1.089362	1.321802	1.407665
H	-4.734866	0.430709	-0.375405
H	-1.844239	-2.653931	0.521088
H	4.123789	-2.912330	-1.994615
H	2.852760	-3.358524	-0.823911
H	4.440764	-2.780206	-0.245170
H	5.364693	-0.198498	0.210375
H	5.286517	0.474918	1.858181
H	4.585684	1.381331	0.492407
H	-0.119825	-1.033511	0.570425

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	1.709327
S2	P3	2.077833
S2	C12	1.823344
P3	O6	1.564605
P3	O5	1.558515
P3	O8	1.478792
O4	C14	1.378098
O4	C13	1.353505
O5	C18	1.446215
O6	C19	1.439553
O7	C14	1.178505
N9	C12	1.447085
N9	C14	1.409551
N9	C11	1.358151
N10	C17	1.355769
N10	C11	1.319284
N10	H30	1.065924
C11	C13	1.394293
C12	H21	1.088479
C12	H20	1.087587
C13	C15	1.360570
C15	C16	1.409342
C15	H22	1.081405
C16	C17	1.371082
C17	H23	1.079318
C18	H26	1.088816
C18	H25	1.087672
C18	H24	1.084520
C19	H29	1.089448
C19	H27	1.088562
C19	H28	1.084816

Total SCF energy

	Value	Units
Total Energy	-2034.96539160	Eh
Nuclear Repulsion	1970.10931537	Eh
Electronic Energy	-4005.07470698	Eh
One Electron Energy	-6694.53052935	Eh
Two Electron Energy	2689.45582237	Eh
Potential Energy	-4064.59425893	Eh
Kinetic Energy	2029.62886732	Eh
Virial Ratio	2.00262931
Dispersion correction	-0.014777021	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.35577	-24.47063	0.88514
y	-2.28872	1.10882	-1.17990
z	1.99831	-1.72152	0.27679
μ [Debye]			3.81460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.9653916	Eh
Final Single Point Energy	-2034.9802152
Nuclear Repulsion	1970.10931537	Eh
Zero point vibrational energy	0.21655378	Eh
Dispersion correction	-0.014777021	Eh


Total enthalpy	-2034.74372881	Eh
Final Gibbs free energy	-2034.80997724	Eh

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