Ethoprophos_CONF412_octanol

Title:	Ethoprophos_CONF412_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383922
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_CONF412_octanol
S	1.705141	-0.635062	1.026969
S	-0.832026	1.451220	0.777744
P	0.012762	-0.219851	-0.109084
O	-0.980705	-1.391720	0.344719
O	0.264144	-0.095135	-1.569145
C	3.010289	0.151569	0.011606
C	-2.016582	1.970884	-0.524984
C	3.024491	1.666907	0.073445
C	-3.151042	1.003997	-0.815134
C	4.193323	2.233565	-0.719144
C	-3.977370	0.615113	0.397934
C	-0.810013	-2.730143	-0.179422
C	-1.681574	-2.965097	-1.387797
H	2.916849	-0.213706	-1.010820
H	3.936429	-0.261160	0.417136
H	-1.448956	2.200323	-1.425849
H	-2.405970	2.915318	-0.139474
H	2.087414	2.063931	-0.322968
H	3.086180	1.988761	1.115234
H	-3.791312	1.498573	-1.551703
H	-2.764991	0.112304	-1.313443
H	5.150093	1.879140	-0.330776
H	4.201830	3.323203	-0.672893
H	4.136479	1.949657	-1.771781
H	-3.395755	0.042318	1.120303
H	-4.827756	-0.000274	0.101974
H	-4.369677	1.494680	0.912107
H	-1.085892	-3.396606	0.636837
H	0.241343	-2.918929	-0.412013
H	-1.569110	-4.001509	-1.709598
H	-2.735240	-2.801993	-1.159936
H	-1.399074	-2.326245	-2.223677

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	1.831164
S1	P3	2.080183
S2	P3	2.071861
S2	C7	1.835844
P3	O5	1.486783
P3	O4	1.601933
O4	C12	1.447493
C6	C8	1.516666
C6	H15	1.092033
C6	H14	1.089730
C7	H17	1.091878
C7	C9	1.518571
C7	H16	1.089220
C8	H19	1.092117
C8	H18	1.092193
C8	C10	1.521666
C9	H21	1.092000
C9	H20	1.094114
C9	C11	1.518415
C10	H22	1.091721
C10	H23	1.090652
C10	H24	1.091732
C11	H27	1.091749
C11	H26	1.090619
C11	H25	1.090040
C12	H29	1.093201
C12	C13	1.508308
C12	H28	1.089294
C13	H30	1.091033
C13	H31	1.090292
C13	H32	1.089327

Solvation input


CPCM Dielectric	-0.01854404Eh
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	-1604.69184023	Eh
Nuclear Repulsion	1295.22664523	Eh
Electronic Energy	-2899.91848546	Eh
One Electron Energy	-4784.83992409	Eh
Two Electron Energy	1884.92143863	Eh
Potential Energy	-3205.00443906	Eh
Kinetic Energy	1600.31259883	Eh
Virial Ratio	2.00273649
Dispersion correction	-0.014331226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55136	3.40409	-0.14727
y	1.90790	-2.09849	-0.19058
z	-8.22715	8.24613	0.01897
μ [Debye]			0.61410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69184023	Eh
Final Single Point Energy	-1604.70617145
CPCM Dielectric	-0.01854404	Eh
Nuclear Repulsion	1295.22664523	Eh
Dispersion correction	-0.014331226	Eh

Report data

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