Propetamphos_CONF121_water

Title:	Propetamphos_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394682
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_CONF121_water
S	-2.501419	-0.100336	1.945936
P	-2.212452	-0.029862	0.043603
O	-0.644217	0.115244	-0.409541
O	3.873396	0.341029	-0.397856
O	-2.580330	-1.339187	-0.806113
O	3.230845	-1.653085	0.388394
N	-2.966135	1.196580	-0.733544
C	5.273565	0.004529	-0.278745
C	-3.257176	2.505514	-0.162314
C	0.449292	-0.620221	-0.051152
C	5.748427	0.242237	1.141201
C	6.002620	0.870962	-1.282489
C	-4.590909	3.026238	-0.655081
C	1.618457	0.010708	-0.249859
C	2.951631	-0.550687	-0.037776
C	0.222144	-2.002136	0.442589
C	-3.883373	-1.917139	-0.687019
H	5.409755	-1.045716	-0.544702
H	-2.461859	3.213174	-0.405383
H	-3.272282	2.405277	0.921608
H	-2.906983	1.180978	-1.746117
H	5.622814	1.287527	1.427211
H	6.808919	0.000867	1.214897
H	5.219815	-0.379875	1.862724
H	5.651070	0.690079	-2.298354
H	7.067061	0.639550	-1.255079
H	5.885535	1.931996	-1.057444
H	-4.604429	3.120328	-1.741475
H	-5.404750	2.364689	-0.360384
H	-4.786463	4.012830	-0.236062
H	1.586425	1.024106	-0.630266
H	-0.222055	-2.616097	-0.341633
H	-0.463445	-2.004272	1.290463
H	1.146925	-2.467624	0.755929
H	-4.129271	-2.127724	0.353775
H	-4.642237	-1.262121	-1.111448
H	-3.864837	-2.849252	-1.242527

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	1.925445
P2	O3	1.638828
P2	O5	1.603647
P2	N7	1.635896
O3	C10	1.365692
O4	C8	1.444954
O4	C15	1.332091
O5	C17	1.430431
O6	C15	1.214439
N7	H21	1.014419
N7	C9	1.457504
C8	H18	1.091923
C8	C11	1.515997
C8	C12	1.513185
C9	H20	1.088652
C9	C13	1.514205
C9	H19	1.091968
C10	C14	1.343318
C10	C16	1.484946
C11	H22	1.090968
C11	H24	1.089518
C11	H23	1.090107
C12	H26	1.089650
C12	H27	1.090939
C12	H25	1.090086
C13	H29	1.089418
C13	H28	1.090545
C13	H30	1.089579
C14	H31	1.082918
C14	C15	1.462018
C16	H32	1.090534
C16	H34	1.081703
C16	H33	1.090379
C17	H37	1.085250
C17	H36	1.088606
C17	H35	1.089983

Solvation input


CPCM Dielectric	-0.02930231Eh
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	-1488.52033996	Eh
Nuclear Repulsion	1557.44750453	Eh
Electronic Energy	-3045.96784449	Eh
One Electron Energy	-5140.54719246	Eh
Two Electron Energy	2094.57934797	Eh
Potential Energy	-2972.27543521	Eh
Kinetic Energy	1483.75509525	Eh
Virial Ratio	2.00321161
Dispersion correction	-0.015351780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87363	-9.99875	-1.12512
y	6.79960	-5.83351	0.96609
z	-5.37707	3.32969	-2.04738
μ [Debye]			6.42577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52033996	Eh
Final Single Point Energy	-1488.53569174
CPCM Dielectric	-0.02930231	Eh
Nuclear Repulsion	1557.44750453	Eh
Dispersion correction	-0.015351780	Eh

Report data

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