Propetamphos_CONF70_octanol

Title:	Propetamphos_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394724
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_CONF70_octanol
S	-1.274194	2.171499	-0.375578
P	-1.861852	0.365924	-0.080385
O	-1.044984	-0.778013	-0.924964
O	3.231867	-0.043195	0.734032
O	-1.661744	-0.253967	1.384945
O	3.240001	-1.437339	-1.012909
N	-3.430938	0.061936	-0.440113
C	4.664619	-0.132360	0.881014
C	-4.200420	0.720071	-1.488062
C	0.284241	-1.046510	-1.013036
C	5.032353	-1.375573	1.668419
C	5.098778	1.139830	1.577917
C	-5.627501	0.966016	-1.040928
C	1.188395	-0.492750	-0.188334
C	2.633499	-0.734480	-0.234060
C	0.512383	-2.012516	-2.120873
C	-2.175248	0.442877	2.521735
H	5.122374	-0.174299	-0.110236
H	-4.187218	0.121656	-2.402657
H	-3.714369	1.666841	-1.721420
H	-3.769174	-0.859037	-0.183813
H	4.721902	-2.290479	1.163969
H	4.582536	-1.358598	2.662875
H	6.114935	-1.422252	1.792422
H	4.814306	2.025947	1.009088
H	6.184189	1.147680	1.678850
H	4.670024	1.218253	2.578562
H	-6.135392	0.032574	-0.791614
H	-5.658338	1.614367	-0.164616
H	-6.195040	1.446155	-1.838706
H	0.868039	0.197834	0.579806
H	0.229116	-1.555373	-3.071775
H	-0.124195	-2.888610	-1.983443
H	1.542299	-2.337807	-2.187836
H	-1.718805	1.429368	2.619249
H	-3.260299	0.551663	2.464210
H	-1.923333	-0.153942	3.396439

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	1.921609
P2	N7	1.638244
P2	O5	1.603590
P2	O3	1.639872
O3	C10	1.358928
O4	C8	1.443029
O4	C15	1.331586
O5	C17	1.428835
O6	C15	1.211801
N7	H21	1.014044
N7	C9	1.457203
C8	H18	1.092646
C8	C12	1.514145
C8	C11	1.516843
C9	H20	1.089530
C9	C13	1.515578
C9	H19	1.093050
C10	C14	1.343234
C10	C16	1.487454
C11	H24	1.090660
C11	H23	1.091589
C11	H22	1.089909
C12	H25	1.090731
C12	H26	1.090122
C12	H27	1.091453
C13	H30	1.090451
C13	H29	1.090519
C13	H28	1.091524
C14	H31	1.081468
C14	C15	1.465896
C16	H32	1.092444
C16	H34	1.082139
C16	H33	1.091631
C17	H36	1.092007
C17	H35	1.091336
C17	H37	1.088467

Solvation input


CPCM Dielectric	-0.02542525Eh
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	-1488.53122942	Eh
Nuclear Repulsion	1583.98511852	Eh
Electronic Energy	-3072.51634794	Eh
One Electron Energy	-5193.77265938	Eh
Two Electron Energy	2121.25631144	Eh
Potential Energy	-2972.26257155	Eh
Kinetic Energy	1483.73134213	Eh
Virial Ratio	2.00323501
Dispersion correction	-0.015485590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45785	-5.34487	-1.88702
y	-2.53323	1.75347	-0.77976
z	5.58258	-4.62639	0.95619
μ [Debye]			5.73070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53122942	Eh
Final Single Point Energy	-1488.54671501
CPCM Dielectric	-0.02542525	Eh
Nuclear Repulsion	1583.98511852	Eh
Dispersion correction	-0.015485590	Eh

Report data

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