Ethoprophos_CONF725_gas

Title:	Ethoprophos_CONF725_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383999
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_CONF725_gas
S	1.905278	-0.802948	0.447023
S	-0.808827	1.035077	1.211357
P	-0.037844	-0.323514	-0.167665
O	-0.826674	-1.655436	0.257742
O	-0.134604	0.103638	-1.582724
C	2.926571	0.042792	-0.816596
C	-1.705479	2.191253	0.106084
C	3.489720	1.380035	-0.367892
C	-3.193240	1.903756	-0.009967
C	2.437482	2.453557	-0.148489
C	-3.526827	0.573549	-0.665250
C	-0.581900	-2.885962	-0.439230
C	-1.749847	-3.808229	-0.188937
H	2.330987	0.140268	-1.723927
H	3.731730	-0.661894	-1.027250
H	-1.217111	2.181836	-0.867817
H	-1.535841	3.172912	0.549516
H	4.081167	1.243521	0.540342
H	4.191032	1.705460	-1.142663
H	-3.653595	1.958400	0.979260
H	-3.629188	2.720245	-0.594358
H	1.816787	2.585530	-1.036282
H	2.903755	3.412299	0.078271
H	1.778495	2.203183	0.682796
H	-4.603443	0.473288	-0.802022
H	-3.195766	-0.264449	-0.052519
H	-3.051901	0.480404	-1.642035
H	0.350088	-3.322947	-0.073171
H	-0.464325	-2.695512	-1.508871
H	-2.675873	-3.388186	-0.579634
H	-1.575326	-4.762284	-0.686471
H	-1.880970	-4.002609	0.874923

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	1.831679
S1	P3	2.093662
S2	C7	1.833673
S2	P3	2.083719
P3	O5	1.481288
P3	O4	1.605378
O4	C12	1.435228
C6	H14	1.089712
C6	H15	1.090522
C6	C8	1.518779
C7	H17	1.090442
C7	C9	1.519722
C7	H16	1.089530
C8	C10	1.519142
C8	H19	1.094536
C8	H18	1.092399
C9	C11	1.519910
C9	H21	1.094631
C9	H20	1.092466
C10	H23	1.089962
C10	H24	1.089948
C10	H22	1.091263
C11	H27	1.090110
C11	H25	1.089890
C11	H26	1.089624
C12	H28	1.092500
C12	H29	1.092807
C12	C13	1.509080
C13	H32	1.089392
C13	H30	1.089314
C13	H31	1.090054

Total SCF energy

	Value	Units
Total Energy	-1604.67066459	Eh
Nuclear Repulsion	1302.95513998	Eh
Electronic Energy	-2907.62580456	Eh
One Electron Energy	-4799.68778052	Eh
Two Electron Energy	1892.06197596	Eh
Potential Energy	-3205.02061224	Eh
Kinetic Energy	1600.34994765	Eh
Virial Ratio	2.00269986
Dispersion correction	-0.014584775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18175	5.30364	0.12189
y	3.37980	-3.50037	-0.12056
z	-6.63624	6.51210	-0.12414
μ [Debye]			0.53802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67066459	Eh
Final Single Point Energy	-1604.68524936
Nuclear Repulsion	1302.95513998	Eh
Dispersion correction	-0.014584775	Eh

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