Ethoprophos_CONF251_gas

Title:	Ethoprophos_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384030
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_CONF251_gas
S	0.838442	1.201008	0.763533
S	-2.007852	-0.403672	0.330723
P	-0.002912	-0.427795	-0.234039
O	0.515377	-1.691864	0.607918
O	0.254103	-0.447941	-1.692590
C	2.137889	1.730061	-0.415132
C	-2.687773	0.725654	-0.941702
C	3.522750	1.186948	-0.106469
C	-2.364516	2.198297	-0.749494
C	3.641167	-0.323258	-0.226720
C	-2.794600	2.758915	0.595294
C	0.672336	-2.978158	-0.010248
C	-0.639525	-3.710402	-0.181427
H	2.129661	2.818748	-0.350995
H	1.813679	1.459595	-1.420225
H	-3.764991	0.558002	-0.880852
H	-2.355404	0.368581	-1.915646
H	4.215206	1.667285	-0.804766
H	3.827454	1.506613	0.892610
H	-1.296038	2.363208	-0.896363
H	-2.868002	2.739069	-1.556463
H	3.056757	-0.827552	0.541978
H	4.677385	-0.639623	-0.109828
H	3.291664	-0.672472	-1.199410
H	-2.606027	3.830895	0.647125
H	-2.249169	2.288246	1.412850
H	-3.860696	2.602063	0.770808
H	1.335131	-3.527308	0.657384
H	1.182224	-2.867232	-0.969085
H	-1.176377	-3.791714	0.763173
H	-1.289107	-3.215948	-0.902367
H	-0.443043	-4.719384	-0.545825

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	1.832406
S1	P3	2.087109
S2	C7	1.832140
S2	P3	2.083104
P3	O5	1.481160
P3	O4	1.604801
O4	C12	1.435729
C6	H14	1.090606
C6	H15	1.090172
C6	C8	1.519238
C7	C9	1.519907
C7	H16	1.091883
C7	H17	1.089283
C8	C10	1.519607
C8	H19	1.092332
C8	H18	1.094458
C9	C11	1.519118
C9	H20	1.091060
C9	H21	1.094135
C10	H24	1.090976
C10	H23	1.089724
C10	H22	1.089378
C11	H25	1.089673
C11	H27	1.091773
C11	H26	1.089689
C12	H28	1.089310
C12	H29	1.091631
C12	C13	1.512105
C13	H30	1.089537
C13	H31	1.089126
C13	H32	1.090613

Total SCF energy

	Value	Units
Total Energy	-1604.67021820	Eh
Nuclear Repulsion	1311.96955698	Eh
Electronic Energy	-2916.63977518	Eh
One Electron Energy	-4817.69240441	Eh
Two Electron Energy	1901.05262923	Eh
Potential Energy	-3205.02192559	Eh
Kinetic Energy	1600.35170739	Eh
Virial Ratio	2.00269848
Dispersion correction	-0.015004300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70605	-3.60081	0.10524
y	2.21079	-2.17353	0.03725
z	-3.95467	3.87161	-0.08305
μ [Debye]			0.35368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6702182	Eh
Final Single Point Energy	-1604.6852225
Nuclear Repulsion	1311.96955698	Eh
Dispersion correction	-0.015004300	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License