Ethoprophos_CONF558_gas

Title:	Ethoprophos_CONF558_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384012
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_CONF558_gas
S	1.817770	-0.600098	0.968527
S	-0.809804	1.425956	0.930091
P	0.043976	-0.188846	-0.056876
O	-0.912434	-1.387880	0.423639
O	0.208404	-0.022585	-1.519508
C	3.081580	-0.209886	-0.300404
C	-1.962807	1.990421	-0.378902
C	3.693446	1.173017	-0.163931
C	-3.115804	1.048765	-0.686342
C	2.722188	2.310373	-0.432981
C	-3.960157	0.675311	0.520312
C	-0.704809	-2.710116	-0.094690
C	-1.485240	-2.941512	-1.369309
H	2.631666	-0.354026	-1.282122
H	3.839584	-0.982891	-0.168199
H	-1.377492	2.203590	-1.271989
H	-2.333408	2.941260	0.009312
H	4.135097	1.281500	0.829329
H	4.524839	1.223347	-0.874088
H	-3.737998	1.548769	-1.434713
H	-2.733836	0.150022	-1.173274
H	3.237509	3.270394	-0.412455
H	1.931240	2.347345	0.315965
H	2.247115	2.203039	-1.408531
H	-4.809514	0.061255	0.221548
H	-4.353727	1.561183	1.021650
H	-3.381156	0.109688	1.248914
H	-1.035649	-3.385880	0.693925
H	0.362564	-2.895188	-0.250090
H	-1.364451	-3.977290	-1.689141
H	-2.549532	-2.762220	-1.217224
H	-1.134126	-2.295174	-2.171878

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	2.089719
S1	C6	1.832939
S2	P3	2.076206
S2	C7	1.833439
P3	O5	1.481206
P3	O4	1.607264
O4	C12	1.435298
C6	H15	1.090681
C6	H14	1.089481
C6	C8	1.518363
C7	H17	1.091856
C7	C9	1.520078
C7	H16	1.088871
C8	H18	1.092424
C8	C10	1.519641
C8	H19	1.094564
C9	H21	1.091211
C9	H20	1.094161
C9	C11	1.519346
C10	H22	1.089779
C10	H24	1.090373
C10	H23	1.089902
C11	H26	1.091332
C11	H25	1.089831
C11	H27	1.089051
C12	H29	1.094388
C12	C13	1.512372
C12	H28	1.089966
C13	H30	1.090742
C13	H31	1.089951
C13	H32	1.088646

Total SCF energy

	Value	Units
Total Energy	-1604.67105258	Eh
Nuclear Repulsion	1311.76630656	Eh
Electronic Energy	-2916.43735914	Eh
One Electron Energy	-4817.29496038	Eh
Two Electron Energy	1900.85760124	Eh
Potential Energy	-3205.02851792	Eh
Kinetic Energy	1600.35746534	Eh
Virial Ratio	2.00269539
Dispersion correction	-0.015000204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31308	5.26214	-0.05093
y	1.09113	-1.39382	-0.30269
z	-8.30761	8.14973	-0.15788
μ [Debye]			0.87734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67105258	Eh
Final Single Point Energy	-1604.68605279
Nuclear Repulsion	1311.76630656	Eh
Dispersion correction	-0.015000204	Eh

Report data

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