Propetamphos_CONF474_octanol

Title:	Propetamphos_CONF474_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394755
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_CONF474_octanol
S	-3.097599	-2.218985	0.936225
P	-2.396424	-0.634250	0.095496
O	-0.841738	-0.651969	-0.408673
O	3.548902	0.415119	-0.749326
O	-2.942658	-0.354392	-1.385858
O	3.122338	-0.366496	1.302260
N	-2.606353	0.724988	0.995046
C	4.952169	0.593262	-0.458310
C	-1.911940	2.002897	0.825808
C	0.302270	-0.618786	0.332884
C	5.178312	1.913214	0.252671
C	5.670709	0.526306	-1.788980
C	-2.014933	2.593359	-0.566823
C	1.378056	-0.169589	-0.335083
C	2.740639	-0.070152	0.190625
C	0.224989	-1.110537	1.732286
C	-4.353256	-0.333673	-1.602711
H	5.290928	-0.229966	0.175035
H	-0.859597	1.917053	1.114587
H	-2.371974	2.687215	1.538231
H	-2.946369	0.548068	1.929351
H	4.852309	2.753543	-0.362867
H	6.242621	2.041214	0.453993
H	4.657042	1.962653	1.208499
H	6.745162	0.618578	-1.629026
H	5.362360	1.333944	-2.455386
H	5.493349	-0.424643	-2.292848
H	-3.052639	2.677241	-0.891141
H	-1.586848	3.596066	-0.557216
H	-1.463720	2.018634	-1.310393
H	1.238418	0.146043	-1.361925
H	-0.435146	-0.481976	2.334416
H	1.200055	-1.118061	2.203466
H	-0.183422	-2.121597	1.754740
H	-4.858058	0.360366	-0.928061
H	-4.507024	-0.002564	-2.627118
H	-4.782740	-1.328670	-1.479167

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	1.926099
P2	O3	1.634487
P2	O5	1.603466
P2	N7	1.643408
O3	C10	1.363731
O4	C8	1.444155
O4	C15	1.331272
O5	C17	1.427320
O6	C15	1.212125
N7	H21	1.009870
N7	C9	1.464207
C8	C12	1.513759
C8	C11	1.516215
C8	H18	1.092514
C9	H20	1.089710
C9	H19	1.094618
C9	C13	1.516138
C10	C16	1.485300
C10	C14	1.343605
C11	H22	1.091475
C11	H23	1.090719
C11	H24	1.089850
C12	H25	1.090206
C12	H26	1.091538
C12	H27	1.090708
C13	H29	1.090307
C13	H28	1.090437
C13	H30	1.089514
C14	C15	1.463861
C14	H31	1.083294
C16	H34	1.090663
C16	H33	1.082969
C16	H32	1.092441
C17	H35	1.091635
C17	H36	1.087514
C17	H37	1.090751

Solvation input


CPCM Dielectric	-0.02587828Eh
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	-1488.52748735	Eh
Nuclear Repulsion	1592.53487289	Eh
Electronic Energy	-3081.06236024	Eh
One Electron Energy	-5210.16390321	Eh
Two Electron Energy	2129.10154297	Eh
Potential Energy	-2972.25602761	Eh
Kinetic Energy	1483.72854026	Eh
Virial Ratio	2.00323438
Dispersion correction	-0.017307589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.65356	-15.97339	-0.31983
y	17.47364	-15.10882	2.36482
z	-3.54491	3.29479	-0.25011
μ [Debye]			6.09883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52748735	Eh
Final Single Point Energy	-1488.54479494
CPCM Dielectric	-0.02587828	Eh
Nuclear Repulsion	1592.53487289	Eh
Dispersion correction	-0.017307589	Eh

Report data

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