Ethoprophos_CONF557_gas

Title:	Ethoprophos_CONF557_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384013
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_CONF557_gas
S	1.758859	-0.785947	0.705333
S	-0.803302	1.272136	0.857281
P	0.016178	-0.245308	-0.297805
O	-0.943832	-1.489188	0.039687
O	0.188328	0.084120	-1.730193
C	2.970996	0.231326	-0.211291
C	-1.974466	1.984418	-0.359126
C	2.965768	1.699124	0.176151
C	-3.167975	1.107167	-0.699686
C	4.059370	2.465837	-0.554569
C	-3.994608	0.685499	0.503468
C	-0.782850	-2.723955	-0.674138
C	-2.026567	-3.552594	-0.464279
H	2.791599	0.097297	-1.277761
H	3.934353	-0.227671	0.019815
H	-1.410760	2.250335	-1.252172
H	-2.300358	2.912639	0.114966
H	1.991800	2.134525	-0.053862
H	3.096166	1.790432	1.256335
H	-3.790473	1.676271	-1.396584
H	-2.829575	0.229297	-1.252833
H	3.925841	2.414645	-1.635944
H	5.049691	2.069758	-0.323615
H	4.053412	3.518377	-0.272493
H	-4.342294	1.550563	1.071033
H	-3.418018	0.054211	1.178322
H	-4.873737	0.122310	0.191067
H	0.101964	-3.243329	-0.296731
H	-0.625602	-2.524666	-1.736665
H	-1.924419	-4.505793	-0.982984
H	-2.193159	-3.759821	0.592066
H	-2.907805	-3.047393	-0.858720

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	1.828748
S1	P3	2.082190
S2	C7	1.832653
S2	P3	2.075670
P3	O5	1.479829
P3	O4	1.607096
O4	C12	1.435309
C6	C8	1.518081
C6	H15	1.091854
C6	H14	1.089727
C7	H17	1.092045
C7	C9	1.519873
C7	H16	1.089040
C8	H19	1.091851
C8	H18	1.091372
C8	C10	1.522421
C9	C11	1.519443
C9	H20	1.094098
C9	H21	1.091394
C10	H24	1.089698
C10	H23	1.091308
C10	H22	1.090790
C11	H25	1.091490
C11	H26	1.089224
C11	H27	1.089791
C12	H29	1.092432
C12	H28	1.093198
C12	C13	1.509144
C13	H30	1.089990
C13	H32	1.089675
C13	H31	1.089294

Total SCF energy

	Value	Units
Total Energy	-1604.67346110	Eh
Nuclear Repulsion	1288.54595821	Eh
Electronic Energy	-2893.21941930	Eh
One Electron Energy	-4770.76992771	Eh
Two Electron Energy	1877.55050841	Eh
Potential Energy	-3205.03269194	Eh
Kinetic Energy	1600.35923084	Eh
Virial Ratio	2.00269579
Dispersion correction	-0.013705995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67000	4.53945	-0.13055
y	2.65385	-2.79047	-0.13662
z	-4.85832	4.86468	0.00637
μ [Debye]			0.48059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6734611	Eh
Final Single Point Energy	-1604.68716709
Nuclear Repulsion	1288.54595821	Eh
Dispersion correction	-0.013705995	Eh

Report data

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