Ethoprophos_CONF726_gas

Title:	Ethoprophos_CONF726_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383998
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_CONF726_gas
S	1.381655	-0.399347	0.861327
S	-1.909306	0.056284	0.963705
P	-0.404391	-0.834948	-0.154354
O	-0.786878	-2.340561	0.235129
O	-0.302207	-0.530923	-1.600192
C	2.420047	0.212715	-0.516231
C	-1.438670	1.807548	0.764835
C	2.191661	1.673191	-0.865202
C	-1.854533	2.416351	-0.563403
C	2.539482	2.638119	0.256369
C	-1.442049	3.879495	-0.648678
C	-0.432249	-3.433650	-0.622279
C	1.044717	-3.761421	-0.580875
H	2.259852	-0.425650	-1.383004
H	3.443424	0.050815	-0.170239
H	-0.362675	1.896280	0.934115
H	-1.926436	2.318331	1.597445
H	2.806452	1.897918	-1.741851
H	1.157096	1.806189	-1.186535
H	-1.408925	1.850874	-1.382701
H	-2.936273	2.322515	-0.679159
H	2.351629	3.669290	-0.043125
H	3.592574	2.563275	0.532113
H	1.952120	2.442395	1.154066
H	-0.360238	3.993660	-0.556210
H	-1.903948	4.474182	0.141005
H	-1.737264	4.314192	-1.603169
H	-0.751871	-3.219887	-1.644445
H	-1.020803	-4.274785	-0.256714
H	1.649286	-2.976683	-1.035005
H	1.391952	-3.912810	0.440163
H	1.224959	-4.679609	-1.140914

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	1.830449
S1	P3	2.100313
S2	P3	2.075842
S2	C7	1.824273
P3	O5	1.480986
P3	O4	1.601519
O4	C12	1.433790
C6	C8	1.518858
C6	H15	1.092347
C6	H14	1.088333
C7	H16	1.092838
C7	C9	1.519144
C7	H17	1.091812
C8	H18	1.094067
C8	H19	1.091452
C8	C10	1.519864
C9	H21	1.091955
C9	C11	1.522565
C9	H20	1.090679
C10	H22	1.090091
C10	H23	1.091164
C10	H24	1.090487
C11	H27	1.089572
C11	H26	1.091147
C11	H25	1.091741
C12	H28	1.092097
C12	H29	1.089744
C12	C13	1.513465
C13	H31	1.089041
C13	H30	1.089748
C13	H32	1.090504

Total SCF energy

	Value	Units
Total Energy	-1604.67086094	Eh
Nuclear Repulsion	1309.59624310	Eh
Electronic Energy	-2914.26710405	Eh
One Electron Energy	-4812.69864301	Eh
Two Electron Energy	1898.43153896	Eh
Potential Energy	-3205.02276689	Eh
Kinetic Energy	1600.35190595	Eh
Virial Ratio	2.00269875
Dispersion correction	-0.015619611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26843	-8.67520	0.59324
y	14.18389	-14.03476	0.14913
z	-6.79812	6.80469	0.00656
μ [Debye]			1.55489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67086094	Eh
Final Single Point Energy	-1604.68648055
Nuclear Repulsion	1309.5962431	Eh
Dispersion correction	-0.015619611	Eh

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