Ethoprophos_CONF877_gas

Title:	Ethoprophos_CONF877_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383977
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_CONF877_gas
S	1.688579	-0.190643	1.020412
S	-1.176787	1.377061	0.874383
P	-0.038026	-0.040745	-0.128228
O	-0.760035	-1.428129	0.235671
O	0.146737	0.241320	-1.569310
C	2.562156	1.316044	0.445769
C	-2.259058	1.925609	-0.498925
C	3.323140	1.137355	-0.856406
C	-3.268810	0.893060	-0.971231
C	4.432269	0.101728	-0.777255
C	-4.195780	0.382213	0.119000
C	-0.293791	-2.649992	-0.357455
C	-1.455029	-3.608750	-0.460841
H	3.239297	1.563223	1.265460
H	1.833971	2.125976	0.381463
H	-1.623343	2.259384	-1.317249
H	-2.764420	2.803423	-0.090716
H	2.622400	0.887633	-1.652902
H	3.749826	2.111419	-1.114842
H	-3.854749	1.362561	-1.767007
H	-2.742692	0.061226	-1.442801
H	4.962573	0.027336	-1.726283
H	4.036576	-0.886692	-0.543051
H	5.165071	0.357923	-0.009814
H	-3.640715	-0.141298	0.896730
H	-4.928964	-0.312681	-0.289816
H	-4.743821	1.199035	0.591713
H	0.498197	-3.064299	0.271323
H	0.131169	-2.455634	-1.345089
H	-2.230291	-3.220366	-1.120520
H	-1.109888	-4.558991	-0.868637
H	-1.898475	-3.803159	0.515076

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	P3	2.079184
S1	C6	1.833973
S2	C7	1.832537
S2	P3	2.076579
P3	O5	1.480005
P3	O4	1.605788
O4	C12	1.436012
C6	H14	1.091563
C6	H15	1.091045
C6	C8	1.518778
C7	H17	1.092054
C7	C9	1.519483
C7	H16	1.088666
C8	H19	1.094372
C8	H18	1.089864
C8	C10	1.519525
C9	C11	1.519487
C9	H20	1.094082
C9	H21	1.091387
C10	H23	1.090137
C10	H22	1.089684
C10	H24	1.091604
C11	H27	1.091332
C11	H26	1.089755
C11	H25	1.089507
C12	H28	1.092821
C12	H29	1.092606
C12	C13	1.509430
C13	H31	1.090127
C13	H30	1.089518
C13	H32	1.089428

Total SCF energy

	Value	Units
Total Energy	-1604.67305290	Eh
Nuclear Repulsion	1292.23785540	Eh
Electronic Energy	-2896.91090830	Eh
One Electron Energy	-4778.16613888	Eh
Two Electron Energy	1881.25523058	Eh
Potential Energy	-3205.02690094	Eh
Kinetic Energy	1600.35384804	Eh
Virial Ratio	2.00269891
Dispersion correction	-0.013647341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.26271	2.18111	-0.08160
y	-4.03219	3.92322	-0.10897
z	-7.74841	7.75005	0.00164
μ [Debye]			0.34605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6730529	Eh
Final Single Point Energy	-1604.68670024
Nuclear Repulsion	1292.2378554	Eh
Dispersion correction	-0.013647341	Eh

Report data

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