Propetamphos_CONF337_octanol

Title:	Propetamphos_CONF337_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394790
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_CONF337_octanol
S	-1.341266	0.842183	1.624739
P	-2.013226	0.041344	0.008736
O	-0.885712	-0.279191	-1.131049
O	3.401937	0.274968	0.338936
O	-2.637474	-1.431224	0.147167
O	3.086119	-1.847007	-0.301061
N	-3.156180	0.899650	-0.791911
C	4.780809	0.046810	0.693602
C	-3.181743	2.352664	-0.894534
C	0.295295	-0.945349	-0.904844
C	5.123074	1.097422	1.728471
C	5.653256	0.143719	-0.542964
C	-4.606072	2.868266	-0.927503
C	1.319251	-0.223203	-0.437718
C	2.668928	-0.720474	-0.148503
C	0.239404	-2.379672	-1.281939
C	-3.644040	-1.686472	1.128590
H	4.876384	-0.946505	1.138923
H	-2.638203	2.685713	-1.783020
H	-2.657688	2.760741	-0.030595
H	-3.627218	0.413386	-1.546681
H	6.154656	0.970196	2.056270
H	4.483606	1.014224	2.608236
H	5.023328	2.106045	1.323169
H	5.404685	-0.617797	-1.282246
H	6.698833	0.003335	-0.266469
H	5.560300	1.124511	-1.012982
H	-4.611102	3.955210	-1.013699
H	-5.156515	2.468056	-1.780909
H	-5.143685	2.597268	-0.018283
H	1.151720	0.827164	-0.238750
H	1.211824	-2.856034	-1.243458
H	-0.161074	-2.481769	-2.292560
H	-0.435373	-2.920814	-0.614824
H	-3.325350	-1.359197	2.119450
H	-4.580026	-1.189306	0.869834
H	-3.803827	-2.762171	1.145854

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	1.924666
P2	O5	1.605399
P2	O3	1.634974
P2	N7	1.638313
O3	C10	1.374668
O4	C8	1.441920
O4	C15	1.328835
O5	C17	1.428817
O6	C15	1.210950
N7	C9	1.456858
N7	H21	1.013907
C8	C12	1.516460
C8	C11	1.513897
C8	H18	1.092758
C9	H20	1.089748
C9	C13	1.515139
C9	H19	1.093510
C10	C14	1.337231
C10	C16	1.484118
C11	H24	1.091577
C11	H22	1.089862
C11	H23	1.090792
C12	H27	1.091563
C12	H25	1.090061
C12	H26	1.090591
C13	H28	1.090368
C13	H29	1.091539
C13	H30	1.090481
C14	C15	1.467158
C14	H31	1.082093
C16	H33	1.091861
C16	H32	1.083514
C16	H34	1.092337
C17	H35	1.091089
C17	H36	1.090962
C17	H37	1.087639

Solvation input


CPCM Dielectric	-0.02494442Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52933064	Eh
Nuclear Repulsion	1581.15473652	Eh
Electronic Energy	-3069.68406716	Eh
One Electron Energy	-5188.24136073	Eh
Two Electron Energy	2118.55729356	Eh
Potential Energy	-2972.28060505	Eh
Kinetic Energy	1483.75127441	Eh
Virial Ratio	2.00322025
Dispersion correction	-0.015600480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62106	-7.24818	-1.62713
y	5.27478	-4.93515	0.33964
z	-2.15107	1.14004	-1.01102
μ [Debye]			4.94513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52933064	Eh
Final Single Point Energy	-1488.54493112
CPCM Dielectric	-0.02494442	Eh
Nuclear Repulsion	1581.15473652	Eh
Dispersion correction	-0.015600480	Eh

Report data

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