Ethoprophos_CONF1009_gas

Title:	Ethoprophos_CONF1009_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384051
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_CONF1009_gas
S	2.133570	-0.618721	0.709697
S	-0.764103	0.832412	1.204198
P	0.164679	-0.604686	0.033544
O	-0.412046	-1.966158	0.656885
O	0.012252	-0.442161	-1.429670
C	2.896507	0.478647	-0.543333
C	-2.396136	0.933180	0.363709
C	2.553439	1.950369	-0.387845
C	-2.626763	2.283695	-0.295577
C	2.949930	2.542973	0.953954
C	-1.685664	2.581831	-1.450778
C	-0.142341	-3.211058	-0.007480
C	-1.212392	-3.541254	-1.023129
H	2.619641	0.107128	-1.528716
H	3.968406	0.314226	-0.413803
H	-3.142543	0.739083	1.133462
H	-2.468916	0.131099	-0.371149
H	3.064815	2.483348	-1.195059
H	1.485526	2.095384	-0.563064
H	-3.661633	2.291652	-0.652309
H	-2.562230	3.074052	0.456701
H	4.019540	2.426943	1.140181
H	2.415552	2.064220	1.774254
H	2.722012	3.607947	0.990499
H	-0.653130	2.656521	-1.112047
H	-1.947515	3.526935	-1.925789
H	-1.720844	1.799040	-2.207725
H	-0.110059	-3.959221	0.784483
H	0.846731	-3.191013	-0.474786
H	-1.215639	-2.822204	-1.840867
H	-1.026413	-4.531208	-1.442106
H	-2.200205	-3.554719	-0.562325

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	1.832041
S1	P3	2.081805
S2	C7	1.838507
S2	P3	2.073238
P3	O5	1.480082
P3	O4	1.604610
O4	C12	1.436627
C6	C8	1.519157
C6	H15	1.092145
C6	H14	1.088881
C7	C9	1.520440
C7	H17	1.090251
C7	H16	1.089641
C8	C10	1.519477
C8	H18	1.094151
C8	H19	1.091865
C9	H21	1.093047
C9	H20	1.094658
C9	C11	1.519553
C10	H24	1.089703
C10	H22	1.091883
C10	H23	1.089796
C11	H25	1.089240
C11	H27	1.089481
C11	H26	1.089689
C12	H28	1.089952
C12	H29	1.094093
C12	C13	1.511814
C13	H31	1.090935
C13	H30	1.088916
C13	H32	1.090090

Total SCF energy

	Value	Units
Total Energy	-1604.67129845	Eh
Nuclear Repulsion	1308.20088222	Eh
Electronic Energy	-2912.87218067	Eh
One Electron Energy	-4810.14866892	Eh
Two Electron Energy	1897.27648825	Eh
Potential Energy	-3205.02550095	Eh
Kinetic Energy	1600.35420250	Eh
Virial Ratio	2.00269759
Dispersion correction	-0.014710078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07099	2.94585	-0.12514
y	8.68381	-8.77191	-0.08810
z	-8.53588	8.47676	-0.05912
μ [Debye]			0.41703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67129845	Eh
Final Single Point Energy	-1604.68600853
Nuclear Repulsion	1308.20088222	Eh
Dispersion correction	-0.014710078	Eh

Report data

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