Ethoprophos_CONF341_octanol

Title:	Ethoprophos_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383931
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_CONF341_octanol
S	1.833487	-0.798990	0.531658
S	-0.891048	0.868200	1.093261
P	-0.126972	-0.611636	-0.140466
O	-0.854797	-1.926128	0.412515
O	-0.262149	-0.384983	-1.603570
C	2.706116	0.258594	-0.687118
C	-2.591141	1.034196	0.416198
C	2.430528	1.746153	-0.571430
C	-2.696029	1.992355	-0.755917
C	2.767710	2.339756	0.784106
C	-2.333152	3.425459	-0.410046
C	-1.028995	-3.098084	-0.413849
C	0.258951	-3.836752	-0.684799
H	2.477227	-0.116217	-1.683502
H	3.759785	0.044973	-0.497391
H	-3.186203	1.384958	1.261205
H	-2.963066	0.041089	0.163369
H	3.031382	2.232104	-1.345439
H	1.389444	1.953665	-0.827242
H	-2.081236	1.634495	-1.582977
H	-3.732138	1.952492	-1.104585
H	3.808157	2.149890	1.054123
H	2.139864	1.927909	1.574632
H	2.619874	3.419850	0.780250
H	-2.487710	4.082146	-1.266669
H	-1.287734	3.519339	-0.112531
H	-2.947155	3.804016	0.409591
H	-1.522450	-2.817179	-1.345732
H	-1.718634	-3.725737	0.148572
H	0.778583	-4.095927	0.237612
H	0.023196	-4.765400	-1.206580
H	0.938091	-3.268097	-1.319932

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	2.080926
S1	C6	1.834497
S2	P3	2.072633
S2	C7	1.837467
P3	O5	1.486714
P3	O4	1.601064
O4	C12	1.444543
C6	C8	1.517288
C6	H14	1.088878
C6	H15	1.091718
C7	H16	1.091407
C7	H17	1.090189
C7	C9	1.517539
C8	H18	1.093738
C8	H19	1.091951
C8	C10	1.517740
C9	C11	1.518253
C9	H21	1.093929
C9	H20	1.090900
C10	H24	1.090171
C10	H22	1.091553
C10	H23	1.090293
C11	H26	1.090975
C11	H27	1.091838
C11	H25	1.090380
C12	H28	1.091243
C12	H29	1.088975
C12	C13	1.509255
C13	H30	1.089968
C13	H32	1.089951
C13	H31	1.090973

Solvation input


CPCM Dielectric	-0.01857500Eh
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	-1604.68945869	Eh
Nuclear Repulsion	1305.13521484	Eh
Electronic Energy	-2909.82467353	Eh
One Electron Energy	-4804.70361413	Eh
Two Electron Energy	1894.87894060	Eh
Potential Energy	-3205.01536516	Eh
Kinetic Energy	1600.32590647	Eh
Virial Ratio	2.00272666
Dispersion correction	-0.014453182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94369	0.67237	-0.27132
y	9.14262	-9.34509	-0.20247
z	-5.77694	5.79439	0.01746
μ [Debye]			0.86164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68945869	Eh
Final Single Point Energy	-1604.70391187
CPCM Dielectric	-0.018575	Eh
Nuclear Repulsion	1305.13521484	Eh
Dispersion correction	-0.014453182	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License