Ethoprophos_CONF978_gas

Title:	Ethoprophos_CONF978_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383966
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_CONF978_gas
S	1.572833	1.100893	0.753349
S	-1.662218	0.662191	1.204467
P	-0.037131	-0.043605	0.104851
O	0.197541	-1.451843	0.835768
O	-0.218609	-0.055278	-1.365517
C	2.607874	1.178284	-0.757320
C	-2.317018	1.944052	0.071160
C	3.716281	0.141420	-0.820151
C	-3.645502	1.539321	-0.549775
C	3.228632	-1.292538	-0.940591
C	-3.570085	0.330165	-1.467015
C	-0.678855	-2.558772	0.568524
C	-0.247371	-3.344488	-0.649227
H	3.026770	2.185156	-0.738323
H	1.948065	1.115283	-1.622665
H	-1.572367	2.151159	-0.697322
H	-2.427565	2.845979	0.672341
H	4.333717	0.391734	-1.688524
H	4.363998	0.244269	0.053451
H	-4.376537	1.362175	0.243045
H	-4.012910	2.404130	-1.110766
H	2.540450	-1.409537	-1.778992
H	2.712109	-1.614487	-0.037352
H	4.066781	-1.971589	-1.098307
H	-2.845854	0.477531	-2.266912
H	-4.542033	0.132831	-1.918755
H	-3.271992	-0.564391	-0.921044
H	-1.709777	-2.208559	0.461063
H	-0.640232	-3.176260	1.465567
H	-0.894245	-4.214836	-0.766137
H	-0.318603	-2.744809	-1.554869
H	0.777340	-3.701182	-0.547792

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	P3	2.079041
S1	C6	1.832872
S2	C7	1.832025
S2	P3	2.085236
P3	O4	1.603884
P3	O5	1.481571
O4	C12	1.436935
C6	H14	1.090700
C6	C8	1.519079
C6	H15	1.090018
C7	H17	1.089546
C7	C9	1.521262
C7	H16	1.089937
C8	H18	1.094512
C8	H19	1.092381
C8	C10	1.519389
C9	H21	1.094346
C9	H20	1.092866
C9	C11	1.519564
C10	H23	1.089168
C10	H22	1.090963
C10	H24	1.090174
C11	H25	1.089065
C11	H27	1.089575
C11	H26	1.089813
C12	C13	1.512100
C12	H29	1.089711
C12	H28	1.094074
C13	H32	1.089749
C13	H30	1.090697
C13	H31	1.088520

Total SCF energy

	Value	Units
Total Energy	-1604.67059570	Eh
Nuclear Repulsion	1306.54797833	Eh
Electronic Energy	-2911.21857402	Eh
One Electron Energy	-4806.86156997	Eh
Two Electron Energy	1895.64299595	Eh
Potential Energy	-3205.01833654	Eh
Kinetic Energy	1600.34774084	Eh
Virial Ratio	2.00270120
Dispersion correction	-0.015036110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36907	1.28010	-0.08896
y	-7.67227	7.60556	-0.06671
z	-12.38638	12.25802	-0.12836
μ [Debye]			0.43166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.6705957	Eh
Final Single Point Energy	-1604.68563181
Nuclear Repulsion	1306.54797833	Eh
Dispersion correction	-0.015036110	Eh

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