Propetamphos_CONF137_water

Title:	Propetamphos_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394670
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_CONF137_water
S	-2.520667	-0.902323	2.108997
P	-2.232412	-0.007574	0.427965
O	-0.680792	0.329512	0.038798
O	3.841556	0.485520	0.089478
O	-2.619851	-0.822326	-0.902797
O	3.170841	-1.611115	-0.318277
N	-2.905302	1.475501	0.347246
C	5.238505	0.122979	0.000451
C	-2.957364	2.325055	-0.837478
C	0.405590	-0.491562	-0.047162
C	5.991582	1.145123	0.823175
C	5.682058	0.108939	-1.448820
C	-4.295852	2.287144	-1.548831
C	1.581380	0.155805	0.020815
C	2.908147	-0.446507	-0.093927
C	0.167780	-1.944833	-0.238499
C	-3.876288	-1.501949	-0.970741
H	5.377652	-0.866220	0.441390
H	-2.159927	2.031445	-1.519285
H	-2.727165	3.344832	-0.527425
H	-3.482211	1.750842	1.128742
H	7.054856	0.908212	0.810203
H	5.664751	1.142703	1.863282
H	5.869041	2.152102	0.421849
H	5.556497	1.091330	-1.906865
H	5.134364	-0.622292	-2.042511
H	6.739370	-0.151378	-1.501577
H	-4.507182	1.296200	-1.950937
H	-5.107901	2.563123	-0.875038
H	-4.297769	2.993971	-2.379321
H	1.556293	1.227850	0.172040
H	1.090152	-2.506994	-0.170336
H	-0.273434	-2.131512	-1.218542
H	-0.521100	-2.330591	0.513625
H	-3.938773	-1.947053	-1.961791
H	-3.934360	-2.290364	-0.218538
H	-4.712775	-0.813008	-0.836837

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	1.926015
P2	O3	1.634810
P2	O5	1.607749
P2	N7	1.630585
O3	C10	1.364470
O4	C8	1.445970
O4	C15	1.331752
O5	C17	1.430083
O6	C15	1.214765
N7	C9	1.458775
N7	H21	1.009640
C8	C11	1.512871
C8	H18	1.091927
C8	C12	1.515692
C9	H20	1.090445
C9	C13	1.516249
C9	H19	1.089483
C10	C16	1.484978
C10	C14	1.343945
C11	H24	1.090910
C11	H22	1.089425
C11	H23	1.090251
C12	H27	1.090164
C12	H26	1.089558
C12	H25	1.091175
C13	H28	1.090101
C13	H30	1.090560
C13	H29	1.090681
C14	H31	1.082949
C14	C15	1.461594
C16	H33	1.090873
C16	H32	1.082331
C16	H34	1.090438
C17	H36	1.091229
C17	H37	1.091916
C17	H35	1.088210

Solvation input


CPCM Dielectric	-0.03007512Eh
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	-1488.52183655	Eh
Nuclear Repulsion	1567.87094250	Eh
Electronic Energy	-3056.39277905	Eh
One Electron Energy	-5161.29009737	Eh
Two Electron Energy	2104.89731832	Eh
Potential Energy	-2972.25717002	Eh
Kinetic Energy	1483.73533347	Eh
Virial Ratio	2.00322598
Dispersion correction	-0.016263003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.49499	-10.86634	-1.37135
y	6.84133	-5.25106	1.59027
z	-11.75971	10.28336	-1.47636
μ [Debye]			6.52465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52183655	Eh
Final Single Point Energy	-1488.53809955
CPCM Dielectric	-0.03007512	Eh
Nuclear Repulsion	1567.8709425	Eh
Dispersion correction	-0.016263003	Eh

Report data

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