Propetamphos_CONF252_water

Title:	Propetamphos_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394610
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_CONF252_water
S	-2.717746	-2.065505	-0.617183
P	-2.144374	-0.321292	-0.033251
O	-1.006542	-0.282348	1.134236
O	3.299719	0.576037	-0.175929
O	-1.357934	0.551443	-1.131661
O	3.118536	-1.523668	0.580737
N	-3.321880	0.579865	0.652456
C	4.709867	0.422867	-0.456529
C	-3.185061	1.979609	1.041951
C	0.248319	-0.840937	1.007906
C	5.516301	0.631089	0.809900
C	5.041125	1.441395	-1.525475
C	-3.762726	2.948933	0.029814
C	1.218680	-0.056337	0.525160
C	2.619609	-0.445312	0.336136
C	0.305283	-2.236097	1.507527
C	-1.855264	0.648346	-2.468572
H	4.884561	-0.580919	-0.849775
H	-2.130860	2.196921	1.211801
H	-3.677366	2.109451	2.006492
H	-4.264286	0.230423	0.554618
H	5.274695	-0.101520	1.579283
H	5.353014	1.629517	1.218277
H	6.578083	0.531779	0.583715
H	4.879076	2.461237	-1.173357
H	4.447020	1.285308	-2.426217
H	6.090844	1.346910	-1.801831
H	-4.820663	2.750773	-0.146671
H	-3.673023	3.971614	0.397629
H	-3.240546	2.888852	-0.925351
H	0.967501	0.957671	0.242958
H	-0.139209	-2.285881	2.502785
H	1.314325	-2.625355	1.553952
H	-0.291823	-2.883024	0.860638
H	-2.806881	1.179474	-2.500812
H	-1.116777	1.207081	-3.037475
H	-1.979195	-0.338646	-2.914050

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	1.926658
P2	O3	1.630707
P2	N7	1.633646
P2	O5	1.608309
O3	C10	1.379368
O4	C8	1.445930
O4	C15	1.329629
O5	C17	1.429706
O6	C15	1.213099
N7	H21	1.009857
N7	C9	1.459352
C8	H18	1.092129
C8	C12	1.513201
C8	C11	1.515762
C9	H19	1.089685
C9	H20	1.090671
C9	C13	1.515819
C10	C16	1.483016
C10	C14	1.337999
C11	H24	1.090139
C11	H23	1.091005
C11	H22	1.089513
C12	H27	1.089592
C12	H25	1.091020
C12	H26	1.090257
C13	H29	1.090509
C13	H30	1.090239
C13	H28	1.090709
C14	C15	1.466163
C14	H31	1.082100
C16	H32	1.091142
C16	H33	1.082517
C16	H34	1.092481
C17	H35	1.090280
C17	H37	1.089937
C17	H36	1.086830

Solvation input


CPCM Dielectric	-0.02971870Eh
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	-1488.52138076	Eh
Nuclear Repulsion	1593.60723218	Eh
Electronic Energy	-3082.12861295	Eh
One Electron Energy	-5212.89576760	Eh
Two Electron Energy	2130.76715465	Eh
Potential Energy	-2972.26884264	Eh
Kinetic Energy	1483.74746187	Eh
Virial Ratio	2.00321747
Dispersion correction	-0.016440919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.52478	-13.17151	-0.64673
y	15.85161	-13.10536	2.74625
z	-2.90940	2.48436	-0.42504
μ [Debye]			7.25228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52138076	Eh
Final Single Point Energy	-1488.53782168
CPCM Dielectric	-0.0297187	Eh
Nuclear Repulsion	1593.60723218	Eh
Dispersion correction	-0.016440919	Eh

Report data

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