Ethoprophos_CONF616_gas

Title:	Ethoprophos_CONF616_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384006
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_CONF616_gas
S	0.623607	-0.311597	1.451184
S	-1.024560	0.619629	-1.397252
P	0.141465	-0.851735	-0.517415
O	-0.937794	-2.006697	-0.243005
O	1.318561	-1.165272	-1.351463
C	2.239126	0.492265	1.159592
C	-2.225670	1.028701	-0.075656
C	2.143302	1.892190	0.579142
C	-1.900564	2.341585	0.614283
C	3.521653	2.518978	0.417689
C	-2.938749	2.689578	1.672339
C	-0.524946	-3.289586	0.255208
C	-0.118906	-4.217826	-0.866195
H	2.830379	-0.164340	0.522134
H	2.712775	0.511336	2.143235
H	-2.275511	0.206757	0.638977
H	-3.198373	1.073108	-0.567845
H	1.638647	1.855821	-0.387982
H	1.523236	2.513713	1.229194
H	-0.912955	2.266782	1.071655
H	-1.841815	3.139277	-0.129531
H	4.042253	2.596567	1.373662
H	3.446812	3.523648	0.002502
H	4.147869	1.931729	-0.254933
H	-2.702199	3.637373	2.155269
H	-2.982624	1.926635	2.450910
H	-3.937105	2.781444	1.241726
H	-1.388396	-3.679962	0.793495
H	0.285307	-3.171999	0.980434
H	-0.924829	-4.339321	-1.588840
H	0.761254	-3.846959	-1.388402
H	0.115983	-5.200748	-0.456625

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	1.827874
S1	P3	2.097520
S2	C7	1.832108
S2	P3	2.073316
P3	O5	1.476312
P3	O4	1.604381
O4	C12	1.436824
C6	H15	1.091907
C6	H14	1.089524
C6	C8	1.518517
C7	H17	1.091042
C7	H16	1.090310
C7	C9	1.518346
C8	C10	1.522755
C8	H19	1.092401
C8	H18	1.091480
C9	H21	1.092256
C9	H20	1.090943
C9	C11	1.522632
C10	H22	1.091297
C10	H23	1.089653
C10	H24	1.090609
C11	H27	1.091138
C11	H25	1.089721
C11	H26	1.090954
C12	H28	1.089813
C12	C13	1.511305
C12	H29	1.093750
C13	H32	1.090438
C13	H30	1.089261
C13	H31	1.088542

Total SCF energy

	Value	Units
Total Energy	-1604.67140516	Eh
Nuclear Repulsion	1291.19443830	Eh
Electronic Energy	-2895.86584345	Eh
One Electron Energy	-4775.85042712	Eh
Two Electron Energy	1879.98458367	Eh
Potential Energy	-3205.01896087	Eh
Kinetic Energy	1600.34755572	Eh
Virial Ratio	2.00270182
Dispersion correction	-0.013922745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.05689	-1.56226	-0.50537
y	9.06287	-8.82359	0.23928
z	8.59698	-7.47357	1.12341
μ [Debye]			3.18964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67140516	Eh
Final Single Point Energy	-1604.6853279
Nuclear Repulsion	1291.1944383	Eh
Dispersion correction	-0.013922745	Eh

Report data

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