Propetamphos_CONF388_water

Title:	Propetamphos_CONF388_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394550
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_CONF388_water
S	-3.889378	-0.155173	1.017944
P	-2.213989	-0.230597	0.078541
O	-1.060596	-0.772441	1.107075
O	3.085453	0.631180	-0.308628
O	-2.022081	-1.336424	-1.069064
O	3.033573	-1.597261	-0.095967
N	-1.785968	1.176618	-0.656494
C	4.478540	0.627546	-0.697831
C	-2.071694	2.494227	-0.097138
C	0.197247	-1.191796	0.724677
C	5.359129	0.564112	0.534247
C	4.697907	1.892824	-1.497462
C	-1.165319	2.903309	1.048237
C	1.094653	-0.261917	0.373304
C	2.482614	-0.518973	-0.023688
C	0.348347	-2.662474	0.845608
C	-2.910344	-1.362542	-2.190334
H	4.665477	-0.239259	-1.335311
H	-3.113471	2.504238	0.222635
H	-1.991241	3.209471	-0.915245
H	-0.955622	1.137330	-1.236596
H	6.406599	0.581764	0.232180
H	5.199330	-0.347070	1.110201
H	5.183546	1.421427	1.186011
H	4.051820	1.931245	-2.374847
H	5.730185	1.926079	-1.844817
H	4.519740	2.784745	-0.894419
H	-1.424430	3.905777	1.390658
H	-1.264543	2.225680	1.897588
H	-0.118254	2.916659	0.742926
H	0.799586	0.779212	0.396502
H	0.035768	-2.978500	1.842571
H	1.363707	-2.998661	0.677197
H	-0.309054	-3.164181	0.132636
H	-2.749373	-0.503727	-2.841680
H	-2.694825	-2.274188	-2.741118
H	-3.951811	-1.381098	-1.866239

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	1.922263
P2	O5	1.605204
P2	O3	1.637618
P2	N7	1.644303
O3	C10	1.379948
O4	C8	1.446438
O4	C15	1.329458
O5	C17	1.430713
O6	C15	1.213048
N7	H21	1.013675
N7	C9	1.459662
C8	C12	1.512766
C8	C11	1.515743
C8	H18	1.092098
C9	H20	1.089654
C9	H19	1.089796
C9	C13	1.516822
C10	C16	1.483357
C10	C14	1.339207
C11	H22	1.090298
C11	H23	1.089730
C11	H24	1.091153
C12	H26	1.089660
C12	H27	1.091296
C12	H25	1.090279
C13	H30	1.090751
C13	H29	1.091065
C13	H28	1.090565
C14	C15	1.466327
C14	H31	1.082383
C16	H32	1.091565
C16	H33	1.082746
C16	H34	1.091886
C17	H35	1.089829
C17	H37	1.090887
C17	H36	1.086697

Solvation input


CPCM Dielectric	-0.03284855Eh
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	-1488.52020371	Eh
Nuclear Repulsion	1608.93942396	Eh
Electronic Energy	-3097.45962767	Eh
One Electron Energy	-5242.81398700	Eh
Two Electron Energy	2145.35435933	Eh
Potential Energy	-2972.24817521	Eh
Kinetic Energy	1483.72797149	Eh
Virial Ratio	2.00322986
Dispersion correction	-0.017063656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30417	-18.92642	1.37775
y	11.12195	-9.56181	1.56015
z	-6.06832	4.10154	-1.96678
μ [Debye]			7.27881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52020371	Eh
Final Single Point Energy	-1488.53726737
CPCM Dielectric	-0.03284855	Eh
Nuclear Repulsion	1608.93942396	Eh
Dispersion correction	-0.017063656	Eh

Report data

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