Propetamphos_CONF567_octanol

Title:	Propetamphos_CONF567_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394740
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_CONF567_octanol
S	-1.896486	-0.942249	2.184576
P	-2.116195	-0.047007	0.492924
O	-1.126993	-0.601280	-0.694021
O	3.205656	0.736168	-0.007547
O	-3.506464	-0.254126	-0.267642
O	3.054192	-1.496325	0.044601
N	-1.974764	1.583725	0.570113
C	4.641086	0.713138	0.144839
C	-1.731821	2.501980	-0.543872
C	0.152237	-1.042677	-0.468011
C	5.020611	2.055138	0.732790
C	5.300551	0.461998	-1.197518
C	-2.761571	2.436868	-1.653797
C	1.107927	-0.127609	-0.266148
C	2.533274	-0.409055	-0.065272
C	0.250924	-2.520351	-0.537059
C	-3.970583	-1.558838	-0.616112
H	4.912483	-0.079355	0.846372
H	-0.732047	2.354289	-0.962679
H	-1.740613	3.500379	-0.108154
H	-1.642169	1.911070	1.465713
H	6.098414	2.093294	0.891215
H	4.539151	2.221040	1.697331
H	4.751755	2.876538	0.066207
H	5.031292	-0.508536	-1.614144
H	6.384856	0.478064	-1.081711
H	5.030161	1.234853	-1.919212
H	-2.567910	3.243726	-2.361424
H	-2.714949	1.503192	-2.213164
H	-3.774282	2.563371	-1.271161
H	0.832093	0.919502	-0.277843
H	-0.329085	-2.957560	0.279802
H	1.270380	-2.880495	-0.472087
H	-0.193067	-2.876111	-1.469188
H	-3.891624	-2.249766	0.225041
H	-5.018358	-1.457261	-0.889418
H	-3.418938	-1.960611	-1.466572

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	1.926504
P2	O5	1.598189
P2	O3	1.641517
P2	N7	1.638673
O3	C10	1.371984
O4	C8	1.443680
O4	C15	1.329273
O5	C17	1.427975
O6	C15	1.210613
N7	C9	1.463959
N7	H21	1.009888
C8	C11	1.513502
C8	H18	1.092634
C8	C12	1.516538
C9	H20	1.089370
C9	H19	1.093965
C9	C13	1.515440
C10	C14	1.338447
C10	C16	1.482575
C11	H22	1.090052
C11	H23	1.090718
C11	H24	1.091474
C12	H26	1.090590
C12	H25	1.089960
C12	H27	1.091448
C13	H29	1.089411
C13	H28	1.090532
C13	H30	1.089953
C14	C15	1.466689
C14	H31	1.082895
C16	H34	1.092043
C16	H33	1.083151
C16	H32	1.093080
C17	H37	1.090420
C17	H36	1.087587
C17	H35	1.091400

Solvation input


CPCM Dielectric	-0.02548170Eh
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	-1488.52871216	Eh
Nuclear Repulsion	1608.40394860	Eh
Electronic Energy	-3096.93266075	Eh
One Electron Energy	-5242.15584271	Eh
Two Electron Energy	2145.22318195	Eh
Potential Energy	-2972.27580173	Eh
Kinetic Energy	1483.74708958	Eh
Virial Ratio	2.00322267
Dispersion correction	-0.017171845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.25696	-13.28304	-0.02608
y	9.06208	-7.49059	1.57149
z	-11.38843	9.89478	-1.49366
μ [Debye]			5.51123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52871216	Eh
Final Single Point Energy	-1488.545884
CPCM Dielectric	-0.0254817	Eh
Nuclear Repulsion	1608.4039486	Eh
Dispersion correction	-0.017171845	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License