Ethoprophos_CONF103_octanol

Title:	Ethoprophos_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383960
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_CONF103_octanol
S	0.807326	-0.052868	0.921473
S	-2.240206	-0.083619	-0.234255
P	-0.278228	-0.482178	-0.801049
O	-0.259134	-2.067504	-0.997368
O	0.184030	0.205906	-2.031146
C	2.525407	-0.113864	0.270425
C	-2.375600	1.685767	-0.709344
C	3.022276	1.227402	-0.237685
C	-1.593716	2.662166	0.149059
C	3.092146	2.303205	0.832317
C	-1.951228	2.626554	1.623564
C	-0.492973	-3.012133	0.065854
C	0.777898	-3.745620	0.410318
H	2.586054	-0.884088	-0.498742
H	3.126921	-0.460977	1.112354
H	-3.447456	1.878524	-0.633551
H	-2.107298	1.772012	-1.761183
H	4.021524	1.059199	-0.650210
H	2.398873	1.559373	-1.069441
H	-0.521739	2.503859	0.015334
H	-1.802412	3.657026	-0.255332
H	2.106683	2.535214	1.240047
H	3.499685	3.229100	0.425009
H	3.732012	1.998094	1.662728
H	-3.017713	2.801413	1.778563
H	-1.407315	3.397180	2.170825
H	-1.702572	1.667086	2.078471
H	-1.255983	-3.698666	-0.300673
H	-0.899857	-2.515689	0.950813
H	1.530108	-3.075967	0.828544
H	0.558904	-4.508419	1.158510
H	1.200638	-4.245265	-0.461696

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	1.838311
S1	P3	2.080821
S2	P3	2.080736
S2	C7	1.837054
P3	O5	1.483334
P3	O4	1.597549
O4	C12	1.441335
C6	H14	1.090202
C6	H15	1.091399
C6	C8	1.517909
C7	H17	1.088940
C7	C9	1.517087
C7	H16	1.091685
C8	H18	1.094059
C8	H19	1.091171
C8	C10	1.518927
C9	C11	1.517646
C9	H21	1.093998
C9	H20	1.091823
C10	H23	1.090536
C10	H24	1.091835
C10	H22	1.091425
C11	H26	1.090505
C11	H25	1.091783
C11	H27	1.090573
C12	H29	1.093235
C12	H28	1.089887
C12	C13	1.507240
C13	H30	1.090490
C13	H31	1.090693
C13	H32	1.090304

Solvation input


CPCM Dielectric	-0.02156473Eh
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	-1604.68888221	Eh
Nuclear Repulsion	1309.74395528	Eh
Electronic Energy	-2914.43283749	Eh
One Electron Energy	-4813.52790660	Eh
Two Electron Energy	1899.09506911	Eh
Potential Energy	-3205.00269985	Eh
Kinetic Energy	1600.31381764	Eh
Virial Ratio	2.00273388
Dispersion correction	-0.014780611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12412	-8.88214	0.24198
y	8.31112	-8.56938	-0.25825
z	8.97118	-7.39765	1.57353
μ [Debye]			4.09951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68888221	Eh
Final Single Point Energy	-1604.70366282
CPCM Dielectric	-0.02156473	Eh
Nuclear Repulsion	1309.74395528	Eh
Dispersion correction	-0.014780611	Eh

Report data

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