Propetamphos_CONF413_gas

Title:	Propetamphos_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394965
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_CONF413_gas
S	-2.062686	-1.547580	-1.773073
P	-2.055004	-0.208751	-0.402975
O	-1.149220	-0.493941	0.915164
O	3.258859	0.677195	0.295409
O	-1.441138	1.219932	-0.815836
O	3.068122	-1.504793	0.758814
N	-3.551976	0.090494	0.231306
C	4.686196	0.577447	0.177888
C	-3.828975	0.780427	1.488685
C	0.144161	-0.971486	0.849913
C	5.233256	1.963647	0.455916
C	5.066041	0.072632	-1.202588
C	-3.317557	2.209059	1.529525
C	1.128939	-0.094619	0.634551
C	2.561800	-0.426503	0.578425
C	0.213084	-2.436062	1.081864
C	-1.819734	1.812671	-2.049795
H	5.058208	-0.120158	0.932748
H	-3.435412	0.222023	2.343422
H	-4.914336	0.791514	1.594810
H	-4.207543	-0.638979	-0.002051
H	4.949913	2.311920	1.449029
H	4.874360	2.688170	-0.276245
H	6.321930	1.949043	0.405165
H	4.686000	0.737019	-1.980002
H	4.684027	-0.930607	-1.383940
H	6.151821	0.034051	-1.296924
H	-2.230837	2.261357	1.533412
H	-3.685195	2.781713	0.678582
H	-3.670812	2.692621	2.440090
H	0.872296	0.945196	0.484860
H	1.232966	-2.798720	1.115307
H	-0.327253	-2.949872	0.283448
H	-0.286909	-2.683126	2.020310
H	-1.220178	2.712346	-2.165258
H	-1.627237	1.138697	-2.885741
H	-2.877049	2.084967	-2.048922

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	1.915644
P2	N7	1.653114
P2	O3	1.624583
P2	O5	1.608857
O3	C10	1.380269
O4	C8	1.435636
O4	C15	1.335717
O5	C17	1.420327
O6	C15	1.204828
N7	H21	1.008144
N7	C9	1.460732
C8	C12	1.518168
C8	C11	1.515957
C8	H18	1.093096
C9	H19	1.094204
C9	H20	1.090593
C9	C13	1.517961
C10	C16	1.484431
C10	C14	1.336063
C11	H24	1.089954
C11	H22	1.089886
C11	H23	1.090779
C12	H25	1.090969
C12	H26	1.088720
C12	H27	1.090553
C13	H29	1.089584
C13	H28	1.087985
C13	H30	1.089839
C14	C15	1.471865
C14	H31	1.081429
C16	H34	1.091657
C16	H32	1.082958
C16	H33	1.092444
C17	H36	1.090918
C17	H37	1.091815
C17	H35	1.087297

Total SCF energy

	Value	Units
Total Energy	-1488.51094126	Eh
Nuclear Repulsion	1605.83326650	Eh
Electronic Energy	-3094.34420776	Eh
One Electron Energy	-5236.82904842	Eh
Two Electron Energy	2142.48484066	Eh
Potential Energy	-2972.30591475	Eh
Kinetic Energy	1483.79497349	Eh
Virial Ratio	2.00317831
Dispersion correction	-0.016615223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90233	-11.57456	-0.67223
y	12.71923	-11.35053	1.36870
z	3.58540	-3.11045	0.47495
μ [Debye]			4.05957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51094126	Eh
Final Single Point Energy	-1488.52755648
Nuclear Repulsion	1605.8332665	Eh
Dispersion correction	-0.016615223	Eh

Report data

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