Ethoprophos_CONF551_gas

Title:	Ethoprophos_CONF551_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384014
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_CONF551_gas
S	1.626999	-0.401385	1.041294
S	-1.101582	1.374308	0.965033
P	-0.147890	-0.193076	-0.023591
O	-0.910471	-1.519159	0.461197
O	-0.045534	-0.003204	-1.488912
C	2.480665	1.136079	0.529545
C	-2.000258	2.189495	-0.407297
C	3.157828	1.052061	-0.828552
C	-3.448107	1.751139	-0.546431
C	4.263862	0.012075	-0.894537
C	-3.622719	0.288459	-0.920119
C	-0.957536	-2.686581	-0.373513
C	0.359626	-3.429125	-0.415821
H	3.210792	1.316823	1.320954
H	1.757842	1.952785	0.573151
H	-1.438609	2.022749	-1.326218
H	-1.940511	3.253282	-0.174248
H	2.408227	0.858108	-1.596443
H	3.572366	2.041830	-1.043813
H	-3.986431	1.966731	0.379372
H	-3.899795	2.383888	-1.316664
H	4.738431	0.010785	-1.875783
H	3.876408	-0.991501	-0.714141
H	5.040984	0.207600	-0.152314
H	-4.670565	0.063871	-1.118101
H	-3.295506	-0.367962	-0.114239
H	-3.050572	0.036040	-1.813904
H	-1.278574	-2.409325	-1.379280
H	-1.736039	-3.308659	0.066523
H	1.134348	-2.852081	-0.919844
H	0.710647	-3.674723	0.586178
H	0.229939	-4.362228	-0.965346

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	1.831510
S1	P3	2.080289
S2	C7	1.831785
S2	P3	2.084130
P3	O5	1.481112
P3	O4	1.604695
O4	C12	1.435907
C6	H14	1.091825
C6	H15	1.091505
C6	C8	1.519880
C7	H17	1.090653
C7	C9	1.519138
C7	H16	1.089803
C8	C10	1.519617
C8	H19	1.094450
C8	H18	1.090493
C9	C11	1.519725
C9	H21	1.094373
C9	H20	1.092421
C10	H24	1.092265
C10	H23	1.090792
C10	H22	1.089982
C11	H26	1.089679
C11	H25	1.089779
C11	H27	1.090834
C12	H28	1.091560
C12	H29	1.089348
C12	C13	1.512639
C13	H31	1.089741
C13	H30	1.089593
C13	H32	1.090632

Total SCF energy

	Value	Units
Total Energy	-1604.67170002	Eh
Nuclear Repulsion	1306.05980156	Eh
Electronic Energy	-2910.73150158	Eh
One Electron Energy	-4805.84631993	Eh
Two Electron Energy	1895.11481834	Eh
Potential Energy	-3205.02051716	Eh
Kinetic Energy	1600.34881714	Eh
Virial Ratio	2.00270121
Dispersion correction	-0.014535234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31929	-1.40843	-0.08914
y	-1.80784	1.90102	0.09318
z	-10.16334	10.08010	-0.08324
μ [Debye]			0.39014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67170002	Eh
Final Single Point Energy	-1604.68623525
Nuclear Repulsion	1306.05980156	Eh
Dispersion correction	-0.014535234	Eh

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