Ethoprophos_CONF781_gas

Title:	Ethoprophos_CONF781_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383989
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_CONF781_gas
S	1.478486	0.303801	1.341210
S	-1.691552	-0.345614	1.135301
P	0.091114	-0.625929	0.104871
O	0.341312	-2.194230	0.329420
O	0.133768	-0.176190	-1.305205
C	2.862777	0.507452	0.156782
C	-2.015037	1.401124	0.695619
C	2.771599	1.783135	-0.661157
C	-2.730544	1.564821	-0.633906
C	3.964023	1.928487	-1.597304
C	-3.034153	3.028858	-0.921804
C	0.038380	-3.132758	-0.715278
C	-1.446531	-3.353142	-0.899557
H	2.915960	-0.372708	-0.485002
H	3.760302	0.499247	0.778105
H	-1.070189	1.948349	0.717782
H	-2.620400	1.786005	1.518257
H	1.845920	1.771052	-1.236115
H	2.717840	2.640645	0.013277
H	-2.112053	1.146319	-1.428072
H	-3.657438	0.987290	-0.618094
H	4.015227	1.099325	-2.304452
H	4.907215	1.955807	-1.049146
H	3.894742	2.848286	-2.177576
H	-3.669593	3.467304	-0.150481
H	-3.550793	3.139986	-1.874784
H	-2.120114	3.622218	-0.974153
H	0.529112	-4.055569	-0.408056
H	0.495462	-2.805076	-1.650872
H	-1.945123	-2.459794	-1.273861
H	-1.604197	-4.149785	-1.627598
H	-1.925754	-3.649273	0.032864

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	2.077916
S1	C6	1.833195
S2	P3	2.078042
S2	C7	1.830043
P3	O4	1.603929
P3	O5	1.480675
O4	C12	1.436662
C6	C8	1.518125
C6	H15	1.091632
C6	H14	1.090595
C7	C9	1.518678
C7	H17	1.091481
C7	H16	1.092101
C8	H18	1.089773
C8	H19	1.092280
C8	C10	1.522949
C9	C11	1.522652
C9	H21	1.092211
C9	H20	1.090126
C10	H22	1.090958
C10	H24	1.089746
C10	H23	1.091254
C11	H27	1.091001
C11	H26	1.089696
C11	H25	1.091310
C12	C13	1.512445
C12	H28	1.089396
C12	H29	1.091621
C13	H31	1.090661
C13	H30	1.089389
C13	H32	1.089384

Total SCF energy

	Value	Units
Total Energy	-1604.67255396	Eh
Nuclear Repulsion	1282.24073413	Eh
Electronic Energy	-2886.91328809	Eh
One Electron Energy	-4758.16826595	Eh
Two Electron Energy	1871.25497786	Eh
Potential Energy	-3205.02486104	Eh
Kinetic Energy	1600.35230708	Eh
Virial Ratio	2.00269956
Dispersion correction	-0.013288833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.03690	0.02274	0.05964
y	9.66826	-9.66844	-0.00018
z	-13.34326	13.17923	-0.16403
μ [Debye]			0.44364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67255396	Eh
Final Single Point Energy	-1604.6858428
Nuclear Repulsion	1282.24073413	Eh
Dispersion correction	-0.013288833	Eh

Report data

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