Propetamphos_CONF294_gas

Title:	Propetamphos_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395000
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_CONF294_gas
S	-3.019977	-1.496554	1.724686
P	-2.378973	-0.219968	0.449693
O	-0.812520	0.203543	0.484837
O	3.658269	0.698740	-0.043635
O	-2.466983	-0.654181	-1.097521
O	3.127375	-1.473673	-0.153513
N	-3.127462	1.246837	0.579177
C	5.056092	0.419854	-0.206015
C	-2.636228	2.510456	0.035128
C	0.318283	-0.530789	0.262044
C	5.794463	1.597430	0.399870
C	5.391088	0.223712	-1.673867
C	-2.478976	2.505170	-1.474787
C	1.436574	0.201792	0.166007
C	2.794004	-0.321106	-0.028206
C	0.183750	-2.009344	0.188676
C	-3.687938	-1.184457	-1.596069
H	5.304837	-0.490707	0.345447
H	-1.693382	2.804029	0.505777
H	-3.373167	3.265627	0.310845
H	-3.651962	1.326485	1.436165
H	5.568907	2.523672	-0.130435
H	6.870131	1.432110	0.340068
H	5.535029	1.732636	1.449683
H	4.869272	-0.634485	-2.093766
H	6.461304	0.048648	-1.789543
H	5.132885	1.109855	-2.255674
H	-1.687044	1.837492	-1.808178
H	-3.406096	2.207702	-1.963899
H	-2.223992	3.508466	-1.815614
H	1.347254	1.277003	0.252207
H	-0.303660	-2.391064	1.086393
H	1.155041	-2.476733	0.081658
H	-0.435773	-2.298857	-0.661318
H	-3.982088	-2.079016	-1.044349
H	-4.492366	-0.448273	-1.534542
H	-3.518849	-1.440283	-2.639726

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	1.914723
P2	N7	1.651823
P2	O3	1.623075
P2	O5	1.609397
O3	C10	1.366600
O4	C8	1.434592
O4	C15	1.336891
O5	C17	1.421434
O6	C15	1.206337
N7	C9	1.460833
N7	H21	1.007905
C8	C12	1.518316
C8	C11	1.516237
C8	H18	1.093209
C9	H20	1.090588
C9	H19	1.093917
C9	C13	1.518091
C10	C14	1.340326
C10	C16	1.486475
C11	H23	1.089940
C11	H24	1.089814
C11	H22	1.090882
C12	H27	1.091063
C12	H25	1.088627
C12	H26	1.090592
C13	H30	1.089854
C13	H29	1.089619
C13	H28	1.088163
C14	C15	1.467568
C14	H31	1.082353
C16	H32	1.090493
C16	H33	1.083195
C16	H34	1.090925
C17	H35	1.091400
C17	H37	1.087777
C17	H36	1.092180

Total SCF energy

	Value	Units
Total Energy	-1488.51058792	Eh
Nuclear Repulsion	1584.81353795	Eh
Electronic Energy	-3073.32412587	Eh
One Electron Energy	-5194.56913471	Eh
Two Electron Energy	2121.24500883	Eh
Potential Energy	-2972.30612935	Eh
Kinetic Energy	1483.79554143	Eh
Virial Ratio	2.00317769
Dispersion correction	-0.016596825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.79194	-15.22283	-0.43089
y	10.69548	-9.30652	1.38896
z	-11.98182	11.15665	-0.82517
μ [Debye]			4.25003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51058792	Eh
Final Single Point Energy	-1488.52718474
Nuclear Repulsion	1584.81353795	Eh
Dispersion correction	-0.016596825	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License