Ethoprophos_CONF1046_gas

Title:	Ethoprophos_CONF1046_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384044
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_CONF1046_gas
S	1.939482	-0.758581	0.897207
S	-0.898433	0.901502	0.898292
P	0.111444	-0.614725	-0.089881
O	-0.657463	-1.925095	0.427863
O	0.215584	-0.453016	-1.557099
C	2.962605	0.295540	-0.193852
C	-2.373973	1.003499	-0.183570
C	2.728047	1.784733	-0.011853
C	-3.177149	2.244041	0.173768
C	3.654509	2.604291	-0.900361
C	-4.432632	2.347363	-0.681612
C	-0.398383	-3.187541	-0.204572
C	-1.370190	-3.442631	-1.333715
H	2.789321	-0.014437	-1.223903
H	3.989931	0.028941	0.062178
H	-2.971916	0.102209	-0.045384
H	-2.040362	1.041277	-1.220426
H	1.688779	2.021864	-0.246613
H	2.875273	2.050672	1.037039
H	-3.451472	2.216718	1.230947
H	-2.555936	3.131464	0.034629
H	4.704423	2.413021	-0.672106
H	3.479068	3.671400	-0.766920
H	3.497270	2.375169	-1.955295
H	-4.187281	2.393614	-1.743471
H	-5.001061	3.243804	-0.435825
H	-5.088765	1.489304	-0.530191
H	-0.505045	-3.934292	0.582381
H	0.635018	-3.236893	-0.560101
H	-1.205058	-4.439841	-1.743039
H	-2.400857	-3.392860	-0.982890
H	-1.238484	-2.719635	-2.136725

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	1.829853
S1	P3	2.082489
S2	C7	1.832497
S2	P3	2.072506
P3	O5	1.479771
P3	O4	1.605100
O4	C12	1.435572
C6	C8	1.518498
C6	H15	1.091799
C6	H14	1.089550
C7	H17	1.089860
C7	H16	1.090392
C7	C9	1.520436
C8	H19	1.092050
C8	H18	1.091522
C8	C10	1.522975
C9	H21	1.092147
C9	H20	1.092532
C9	C11	1.522691
C10	H22	1.091331
C10	H24	1.090920
C10	H23	1.089636
C11	H26	1.089555
C11	H25	1.090817
C11	H27	1.090736
C12	H28	1.090096
C12	H29	1.093963
C12	C13	1.511438
C13	H32	1.088529
C13	H31	1.089876
C13	H30	1.090524

Total SCF energy

	Value	Units
Total Energy	-1604.67317291	Eh
Nuclear Repulsion	1265.98696023	Eh
Electronic Energy	-2870.66013313	Eh
One Electron Energy	-4725.61425466	Eh
Two Electron Energy	1854.95412153	Eh
Potential Energy	-3205.02719177	Eh
Kinetic Energy	1600.35401887	Eh
Virial Ratio	2.00269887
Dispersion correction	-0.012524271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25915	6.01683	-0.24232
y	8.44108	-8.47759	-0.03651
z	-9.57501	9.56386	-0.01115
μ [Debye]			0.62352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67317291	Eh
Final Single Point Energy	-1604.68569718
Nuclear Repulsion	1265.98696023	Eh
Dispersion correction	-0.012524271	Eh

Report data

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