Ethoprophos_CONF542_gas

Title:	Ethoprophos_CONF542_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384016
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF542_gas
S	1.449901	-0.317599	1.223917
S	-0.618841	0.781776	-1.272650
P	0.380627	-0.871334	-0.472900
O	-0.719634	-1.747853	0.298454
O	1.141054	-1.501511	-1.570233
C	2.989308	0.265164	0.419182
C	-1.405734	1.554253	0.182618
C	2.904730	1.633000	-0.237380
C	-2.791919	1.020031	0.499811
C	2.508127	2.754083	0.708349
C	-3.422714	1.768606	1.666417
C	-1.672131	-2.509908	-0.460592
C	-1.128956	-3.872467	-0.827399
H	3.303721	-0.499441	-0.290138
H	3.714737	0.273540	1.235442
H	-1.450863	2.617969	-0.060479
H	-0.732502	1.456258	1.037462
H	3.892299	1.840930	-0.659807
H	2.217292	1.595094	-1.084030
H	-3.424736	1.105261	-0.386077
H	-2.727929	-0.042014	0.738566
H	2.521593	3.715883	0.196442
H	3.190419	2.822191	1.557805
H	1.503645	2.606272	1.104898
H	-4.417187	1.381865	1.887640
H	-3.525325	2.833320	1.450788
H	-2.823433	1.671333	2.572901
H	-1.978778	-1.953228	-1.351533
H	-2.548004	-2.599163	0.181956
H	-1.906270	-4.452048	-1.326240
H	-0.278151	-3.792503	-1.501106
H	-0.818571	-4.422362	0.060320

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	C6	1.832208
S1	P3	2.080663
S2	P3	2.090768
S2	C7	1.825849
P3	O4	1.604321
P3	O5	1.476317
O4	C12	1.436708
C6	H14	1.089317
C6	H15	1.092061
C6	C8	1.519606
C7	H17	1.092521
C7	H16	1.092073
C7	C9	1.519050
C8	H18	1.094062
C8	H19	1.091249
C8	C10	1.519383
C9	H20	1.092025
C9	H21	1.090430
C9	C11	1.522904
C10	H22	1.089628
C10	H23	1.091667
C10	H24	1.089992
C11	H26	1.091165
C11	H27	1.091015
C11	H25	1.089718
C12	C13	1.512003
C12	H28	1.094395
C12	H29	1.089949
C13	H32	1.089389
C13	H30	1.090401
C13	H31	1.088184

Total SCF energy

	Value	Units
Total Energy	-1604.67155255	Eh
Nuclear Repulsion	1303.78588728	Eh
Electronic Energy	-2908.45743983	Eh
One Electron Energy	-4800.95849709	Eh
Two Electron Energy	1892.50105726	Eh
Potential Energy	-3205.02277323	Eh
Kinetic Energy	1600.35122068	Eh
Virial Ratio	2.00269961
Dispersion correction	-0.014788915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27447	6.58170	-0.69277
y	8.34413	-7.75262	0.59151
z	5.97649	-5.27339	0.70310
μ [Debye]			2.92489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67155255	Eh
Final Single Point Energy	-1604.68634146
Nuclear Repulsion	1303.78588728	Eh
Dispersion correction	-0.014788915	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License