AZAMETHIPHOS_2

Title:	AZAMETHIPHOS_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285736
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_2
Cl	4.648309	-2.417718	-0.012118
S	-1.868412	1.101336	0.885974
P	-2.478974	-0.634150	-0.079790
O	2.673472	2.332373	0.264634
O	-3.213094	-1.327736	1.107210
O	-3.523648	-0.269969	-1.186143
O	1.031319	3.902634	0.198399
O	-1.365568	-1.373820	-0.712277
N	0.587760	1.657765	-0.207628
N	1.123281	-0.713640	-0.406240
C	1.390238	0.562062	-0.201715
C	-0.833157	1.778646	-0.453461
C	2.685527	0.990845	0.085378
C	1.381049	2.781518	0.100115
C	3.724431	0.115028	0.154500
C	3.411550	-1.239560	-0.076679
C	2.124229	-1.626180	-0.347228
C	-3.687658	-2.691487	1.026546
C	-4.771530	0.391214	-0.906969
H	-1.035386	2.845728	-0.510795
H	-1.089350	1.321816	-1.407640
H	4.734903	0.430679	0.375282
H	1.844232	-2.653932	-0.521168
H	-4.123831	-2.912288	1.994628
H	-2.852760	-3.358530	0.823987
H	-4.440719	-2.780171	0.245166
H	-5.364712	-0.198495	-0.210302
H	-5.286527	0.475027	-1.858063
H	-4.585676	1.381340	-0.492231
H	0.119828	-1.033496	-0.570451

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	2.077835
S2	C12	1.823345
P3	O6	1.564605
P3	O5	1.558513
P3	O8	1.478792
O4	C14	1.378098
O4	C13	1.353505
O5	C18	1.446214
O6	C19	1.439552
O7	C14	1.178504
N9	C12	1.447084
N9	C14	1.409551
N9	C11	1.358150
N10	C17	1.355769
N10	C11	1.319285
N10	H30	1.065923
C11	C13	1.394292
C12	H21	1.088479
C12	H20	1.087588
C13	C15	1.360571
C15	C16	1.409343
C15	H22	1.081404
C16	C17	1.371082
C17	H23	1.079318
C18	H26	1.088816
C18	H25	1.087672
C18	H24	1.084520
C19	H29	1.089449
C19	H27	1.088562
C19	H28	1.084816

Total SCF energy

	Value	Units
Total Energy	-2034.96539170	Eh
Nuclear Repulsion	1970.10891229	Eh
Electronic Energy	-4005.07430399	Eh
One Electron Energy	-6694.52967977	Eh
Two Electron Energy	2689.45537578	Eh
Potential Energy	-4064.59410771	Eh
Kinetic Energy	2029.62871601	Eh
Virial Ratio	2.00262939
Dispersion correction	-0.014777005	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-25.35590	24.47074	-0.88516
y	-2.28855	1.10865	-1.17990
z	-1.99774	1.72096	-0.27677
μ [Debye]			3.81462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.9653917	Eh
Final Single Point Energy	-2034.9802152
Nuclear Repulsion	1970.10891229	Eh
Zero point vibrational energy	0.21655377	Eh
Dispersion correction	-0.014777005	Eh


Total enthalpy	-2034.74372881	Eh
Final Gibbs free energy	-2034.80997728	Eh

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