Propetamphos_CONF118_water

Title:	Propetamphos_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394686
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_CONF118_water
S	-2.403389	-0.001003	1.961237
P	-2.216611	-0.028152	0.044327
O	-0.668486	0.075831	-0.487802
O	3.848775	0.349298	-0.370044
O	-2.637598	-1.370546	-0.722669
O	3.212566	-1.682459	0.318176
N	-2.992806	1.170413	-0.752273
C	5.250111	0.031108	-0.217732
C	-3.202598	2.521325	-0.246030
C	0.427387	-0.653878	-0.121694
C	5.673476	0.228107	1.224913
C	5.994718	0.944611	-1.166828
C	-4.535660	3.070324	-0.709935
C	1.595378	-0.014426	-0.298209
C	2.930048	-0.567563	-0.071018
C	0.201392	-2.042226	0.354969
C	-3.917816	-1.965048	-0.491964
H	5.413746	-1.007082	-0.514823
H	-2.391231	3.180662	-0.563400
H	-3.172582	2.482741	0.842129
H	-3.028353	1.083243	-1.762124
H	6.733741	-0.003883	1.327686
H	5.127919	-0.422937	1.907608
H	5.524875	1.262327	1.539506
H	5.684989	0.787070	-2.200293
H	7.063000	0.738266	-1.106614
H	5.842674	1.995180	-0.914380
H	-4.593931	3.104910	-1.799020
H	-5.362095	2.461063	-0.343640
H	-4.672300	4.086310	-0.339573
H	1.561859	1.004695	-0.662951
H	1.128466	-2.514950	0.652021
H	-0.253111	-2.643434	-0.433886
H	-0.474858	-2.054982	1.211099
H	-4.708890	-1.381750	-0.963020
H	-3.889338	-2.955971	-0.937696
H	-4.124579	-2.059638	0.574621

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	1.926179
P2	O3	1.640325
P2	O5	1.602353
P2	N7	1.635117
O3	C10	1.366546
O4	C8	1.445056
O4	C15	1.331957
O5	C17	1.430250
O6	C15	1.214200
N7	H21	1.014229
N7	C9	1.457826
C8	C11	1.516335
C8	C12	1.513179
C8	H18	1.092190
C9	H20	1.089256
C9	C13	1.514484
C9	H19	1.092596
C10	C14	1.343227
C10	C16	1.485191
C11	H24	1.091175
C11	H23	1.089754
C11	H22	1.090203
C12	H26	1.089693
C12	H27	1.091120
C12	H25	1.090322
C13	H29	1.090122
C13	H28	1.091191
C13	H30	1.089984
C14	C15	1.462505
C14	H31	1.082944
C16	H33	1.091016
C16	H32	1.082208
C16	H34	1.091071
C17	H36	1.086930
C17	H35	1.089921
C17	H37	1.090551

Solvation input


CPCM Dielectric	-0.02953660Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52063472	Eh
Nuclear Repulsion	1558.48838298	Eh
Electronic Energy	-3047.00901770	Eh
One Electron Energy	-5142.67712693	Eh
Two Electron Energy	2095.66810923	Eh
Potential Energy	-2972.25570149	Eh
Kinetic Energy	1483.73506677	Eh
Virial Ratio	2.00322535
Dispersion correction	-0.015378541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72080	-9.93336	-1.21256
y	6.73823	-5.86091	0.87732
z	-4.84114	2.86649	-1.97465
μ [Debye]			6.29792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52063472	Eh
Final Single Point Energy	-1488.53601326
CPCM Dielectric	-0.0295366	Eh
Nuclear Repulsion	1558.48838298	Eh
Dispersion correction	-0.015378541	Eh

Report data

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