Propetamphos_CONF13_gas

Title:	Propetamphos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395067
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF13_gas
S	-2.491384	-0.230421	1.821399
P	-2.304462	-0.171228	-0.083574
O	-0.791137	-0.008518	-0.664374
O	3.679428	0.601218	-0.142521
O	-2.741163	-1.479788	-0.912597
O	3.125056	-1.491031	0.426925
N	-3.127043	1.055269	-0.824886
C	5.066853	0.357906	0.132031
C	-3.379876	2.336036	-0.175618
C	0.340359	-0.659954	-0.252991
C	5.692209	1.719123	0.366070
C	5.721318	-0.384772	-1.020308
C	-2.159210	3.233638	-0.058537
C	1.454715	0.081894	-0.278572
C	2.805855	-0.392747	0.044721
C	0.197194	-2.095363	0.107735
C	-3.992058	-2.089877	-0.619069
H	5.149203	-0.244111	1.041121
H	-3.789746	2.130185	0.812713
H	-4.169088	2.831775	-0.742939
H	-3.018276	1.104014	-1.828990
H	6.750101	1.606653	0.602561
H	5.216797	2.237550	1.198462
H	5.612898	2.349738	-0.520350
H	5.636184	0.180942	-1.949307
H	5.280268	-1.368859	-1.168457
H	6.782339	-0.527156	-0.811744
H	-2.433125	4.194596	0.377829
H	-1.403573	2.781383	0.583752
H	-1.706539	3.426454	-1.031895
H	1.368502	1.119742	-0.572763
H	1.162663	-2.545629	0.302439
H	-0.298824	-2.638978	-0.696466
H	-0.418470	-2.199195	1.003731
H	-4.074468	-2.964681	-1.259390
H	-4.043548	-2.398656	0.425841
H	-4.822472	-1.413067	-0.829049

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915037
P2	N7	1.652416
P2	O5	1.609446
P2	O3	1.629097
O3	C10	1.368900
O4	C8	1.435105
O4	C15	1.336471
O5	C17	1.422359
O6	C15	1.205901
N7	H21	1.011153
N7	C9	1.458025
C8	C11	1.516165
C8	H18	1.093458
C8	C12	1.519138
C9	C13	1.519679
C9	H20	1.091085
C9	H19	1.089572
C10	C14	1.338948
C10	C16	1.486949
C11	H22	1.089822
C11	H23	1.089798
C11	H24	1.090736
C12	H27	1.090659
C12	H26	1.088531
C12	H25	1.091018
C13	H28	1.090360
C13	H29	1.089980
C13	H30	1.090649
C14	H31	1.082178
C14	C15	1.468122
C16	H33	1.090087
C16	H32	1.082949
C16	H34	1.092077
C17	H36	1.090794
C17	H37	1.091673
C17	H35	1.087237

Total SCF energy

	Value	Units
Total Energy	-1488.51198410	Eh
Nuclear Repulsion	1581.76380694	Eh
Electronic Energy	-3070.27579104	Eh
One Electron Energy	-5188.69070474	Eh
Two Electron Energy	2118.41491370	Eh
Potential Energy	-2972.30932860	Eh
Kinetic Energy	1483.79734449	Eh
Virial Ratio	2.00317741
Dispersion correction	-0.016161232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43502	-14.12200	-0.68698
y	7.50637	-6.86167	0.64470
z	-4.58575	3.38912	-1.19663
μ [Debye]			3.87115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5119841	Eh
Final Single Point Energy	-1488.52814533
Nuclear Repulsion	1581.76380694	Eh
Dispersion correction	-0.016161232	Eh

Report data

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