Ethoprophos_CONF26_octanol

Title:	Ethoprophos_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383935
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_CONF26_octanol
S	0.764622	0.954637	0.705691
S	-2.129464	-0.337999	-0.088862
P	-0.159254	-0.221994	-0.746760
O	0.370589	-1.721404	-0.581359
O	0.037236	0.260436	-2.136002
C	2.352638	1.336493	-0.129393
C	-2.855012	1.120776	-0.935894
C	3.314365	0.169954	-0.268875
C	-2.487427	2.465877	-0.337995
C	3.742988	-0.446008	1.051415
C	-2.891813	2.628390	1.116283
C	0.307864	-2.466627	0.647381
C	1.315248	-3.584157	0.581104
H	2.786945	2.120163	0.496187
H	2.123819	1.787033	-1.094810
H	-3.929796	0.944625	-0.860326
H	-2.593617	1.061548	-1.991574
H	2.890036	-0.591470	-0.927416
H	4.193977	0.557006	-0.792818
H	-1.417337	2.647724	-0.456322
H	-2.991349	3.221368	-0.947898
H	4.472872	-1.240166	0.889347
H	2.900683	-0.878634	1.594161
H	4.206092	0.298735	1.702919
H	-3.963811	2.467312	1.250700
H	-2.661823	3.633395	1.472455
H	-2.366153	1.924315	1.763418
H	-0.702568	-2.864489	0.766916
H	0.517730	-1.812572	1.497431
H	1.250498	-4.174845	1.495367
H	1.121782	-4.250065	-0.260061
H	2.333613	-3.203063	0.499319

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	1.834387
S1	P3	2.085095
S2	C7	1.836275
S2	P3	2.080388
P3	O4	1.598850
P3	O5	1.483691
O4	C12	1.438434
C6	H14	1.092754
C6	C8	1.518284
C6	H15	1.089667
C7	C9	1.517201
C7	H17	1.089172
C7	H16	1.091742
C8	C10	1.518648
C8	H19	1.094551
C8	H18	1.092473
C9	C11	1.518178
C9	H20	1.091862
C9	H21	1.093931
C10	H24	1.092504
C10	H23	1.091429
C10	H22	1.090726
C11	H26	1.090774
C11	H25	1.092334
C11	H27	1.091249
C12	H29	1.092894
C12	H28	1.092500
C12	C13	1.506017
C13	H30	1.090404
C13	H32	1.090408
C13	H31	1.090147

Solvation input


CPCM Dielectric	-0.02120968Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69024127	Eh
Nuclear Repulsion	1307.25265318	Eh
Electronic Energy	-2911.94289444	Eh
One Electron Energy	-4808.48436456	Eh
Two Electron Energy	1896.54147012	Eh
Potential Energy	-3204.99451192	Eh
Kinetic Energy	1600.30427065	Eh
Virial Ratio	2.00274071
Dispersion correction	-0.014912947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87591	-7.63564	0.24027
y	1.29406	-1.24963	0.04443
z	7.72268	-6.20091	1.52177
μ [Debye]			3.91758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69024127	Eh
Final Single Point Energy	-1604.70515421
CPCM Dielectric	-0.02120968	Eh
Nuclear Repulsion	1307.25265318	Eh
Dispersion correction	-0.014912947	Eh

Report data

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