Propetamphos_CONF581_water

Title:	Propetamphos_CONF581_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394505
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_CONF581_water
S	-3.703458	-0.353941	1.416169
P	-2.159721	-0.349535	0.269752
O	-0.958313	-1.181408	1.005525
O	3.187006	0.596321	0.117544
O	-2.229923	-1.190662	-1.095556
O	3.023905	-1.484378	-0.688696
N	-1.656822	1.132716	-0.225540
C	4.554025	0.732915	-0.335711
C	-1.630986	2.314853	0.628958
C	0.272978	-1.434218	0.436793
C	5.179586	1.800206	0.535056
C	4.583179	1.098180	-1.806729
C	-1.965569	3.563113	-0.161049
C	1.165220	-0.436094	0.408867
C	2.530385	-0.534363	-0.118396
C	0.412789	-2.848167	0.008747
C	-3.243270	-0.888925	-2.060796
H	5.074663	-0.213809	-0.176303
H	-0.652843	2.418039	1.106101
H	-2.359356	2.172139	1.426610
H	-0.959283	1.137628	-0.962540
H	5.144723	1.528434	1.590272
H	4.684307	2.763920	0.406792
H	6.226695	1.923692	0.259949
H	4.060996	2.038813	-1.988303
H	4.137276	0.327719	-2.434775
H	5.617614	1.223649	-2.127353
H	-2.964655	3.499306	-0.592280
H	-1.931744	4.438135	0.488063
H	-1.253495	3.723938	-0.971804
H	0.886420	0.522040	0.830065
H	1.427480	-3.105445	-0.267565
H	-0.239489	-3.049923	-0.843022
H	0.091552	-3.505360	0.818531
H	-3.051832	0.066759	-2.547741
H	-3.215900	-1.681118	-2.804318
H	-4.231405	-0.867755	-1.599180

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	1.922866
P2	N7	1.641734
P2	O5	1.605145
P2	O3	1.636079
O3	C10	1.379654
O4	C8	1.446665
O4	C15	1.328633
O5	C17	1.431644
O6	C15	1.212985
N7	H21	1.014768
N7	C9	1.458863
C8	C12	1.515969
C8	C11	1.512836
C8	H18	1.092136
C9	H19	1.093196
C9	H20	1.089559
C9	C13	1.514665
C10	C16	1.483921
C10	C14	1.339077
C11	H24	1.089665
C11	H22	1.090209
C11	H23	1.091099
C12	H27	1.090228
C12	H25	1.091070
C12	H26	1.089441
C13	H29	1.090025
C13	H30	1.090980
C13	H28	1.090048
C14	C15	1.466744
C14	H31	1.083124
C16	H34	1.091259
C16	H32	1.082653
C16	H33	1.091642
C17	H36	1.086804
C17	H37	1.090848
C17	H35	1.089539

Solvation input


CPCM Dielectric	-0.03301766Eh
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	-1488.52030162	Eh
Nuclear Repulsion	1597.49414173	Eh
Electronic Energy	-3086.01444335	Eh
One Electron Energy	-5219.80318188	Eh
Two Electron Energy	2133.78873853	Eh
Potential Energy	-2972.25414933	Eh
Kinetic Energy	1483.73384771	Eh
Virial Ratio	2.00322595
Dispersion correction	-0.016414658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63510	-16.33104	1.30406
y	14.85313	-13.02707	1.82606
z	-10.03639	8.36540	-1.67099
μ [Debye]			7.11126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52030162	Eh
Final Single Point Energy	-1488.53671628
CPCM Dielectric	-0.03301766	Eh
Nuclear Repulsion	1597.49414173	Eh
Dispersion correction	-0.016414658	Eh

Report data

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