Propetamphos_CONF153_gas

Title:	Propetamphos_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395056
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_CONF153_gas
S	-1.551650	0.072165	2.416271
P	-1.996742	-0.206719	0.577300
O	-1.175061	-1.347846	-0.257061
O	3.002715	0.629727	0.181256
O	-3.417257	-0.872981	0.249697
O	3.038515	-1.086400	-1.254757
N	-1.931719	1.173774	-0.324758
C	4.407105	0.867470	0.009797
C	-2.073802	1.221028	-1.771410
C	0.131668	-1.328717	-0.629259
C	5.208833	-0.066070	0.899518
C	4.634029	2.326833	0.352308
C	-2.703128	2.529812	-2.212594
C	1.013485	-0.454282	-0.121601
C	2.435401	-0.380938	-0.484322
C	0.376040	-2.397768	-1.637283
C	-4.565717	-0.408451	0.944892
H	4.675626	0.690864	-1.034964
H	-2.707534	0.389645	-2.081368
H	-1.105901	1.081711	-2.263916
H	-1.437818	1.942062	0.101957
H	4.943724	0.071427	1.948828
H	6.274018	0.141778	0.792780
H	5.048483	-1.109691	0.633731
H	4.363396	2.538563	1.387550
H	4.051383	2.982660	-0.294503
H	5.686269	2.579978	0.223040
H	-2.092083	3.385227	-1.919916
H	-2.804786	2.558676	-3.297144
H	-3.691880	2.655545	-1.772804
H	0.703745	0.235954	0.651943
H	0.085609	-3.363895	-1.220830
H	1.413688	-2.440795	-1.942683
H	-0.249130	-2.229602	-2.516243
H	-4.741940	0.654232	0.764902
H	-5.411216	-0.976831	0.565003
H	-4.470350	-0.573827	2.018575

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	1.912511
P2	O3	1.635081
P2	O5	1.602839
P2	N7	1.650363
O3	C10	1.358837
O4	C8	1.434654
O4	C15	1.336519
O5	C17	1.420579
O6	C15	1.206231
N7	H21	1.008112
N7	C9	1.454380
C8	H18	1.093078
C8	C12	1.516097
C8	C11	1.518509
C9	H20	1.094899
C9	C13	1.517765
C9	H19	1.090361
C10	C16	1.489530
C10	C14	1.341624
C11	H23	1.090510
C11	H24	1.088807
C11	H22	1.090981
C12	H27	1.089955
C12	H25	1.090779
C12	H26	1.089931
C13	H30	1.089429
C13	H28	1.091225
C13	H29	1.089686
C14	C15	1.469282
C14	H31	1.082005
C16	H32	1.091414
C16	H33	1.082513
C16	H34	1.091645
C17	H35	1.092129
C17	H36	1.087309
C17	H37	1.090522

Total SCF energy

	Value	Units
Total Energy	-1488.51309491	Eh
Nuclear Repulsion	1604.60598158	Eh
Electronic Energy	-3093.11907650	Eh
One Electron Energy	-5234.06709415	Eh
Two Electron Energy	2140.94801765	Eh
Potential Energy	-2972.31312862	Eh
Kinetic Energy	1483.80003371	Eh
Virial Ratio	2.00317635
Dispersion correction	-0.016464539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87121	-10.57368	-0.70247
y	10.43146	-9.42144	1.01002
z	-9.81723	8.87133	-0.94590
μ [Debye]			3.94457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51309491	Eh
Final Single Point Energy	-1488.52955945
Nuclear Repulsion	1604.60598158	Eh
Dispersion correction	-0.016464539	Eh

Report data

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