Ethoprophos_CONF802_octanol

Title:	Ethoprophos_CONF802_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383894
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_CONF802_octanol
S	1.260134	-0.119915	0.876211
S	-1.919740	0.095249	0.248134
P	-0.124174	-0.446655	-0.641957
O	-0.295734	-2.020143	-0.843623
O	0.207224	0.209947	-1.929598
C	2.832028	-0.260880	-0.066658
C	-1.720665	1.922903	0.266349
C	3.318315	1.061812	-0.628943
C	-3.048329	2.578739	0.610074
C	3.653657	2.091754	0.435369
C	-4.140232	2.357916	-0.423892
C	-0.435071	-2.966800	0.234155
C	0.804439	-3.815476	0.351988
H	2.708183	-1.011069	-0.847721
H	3.545768	-0.668941	0.651185
H	-1.375054	2.242827	-0.716476
H	-0.961561	2.180369	1.003597
H	4.211658	0.845270	-1.222307
H	2.577686	1.460187	-1.323852
H	-3.383820	2.247518	1.596016
H	-2.844993	3.648659	0.703137
H	2.779350	2.357068	1.032109
H	4.028321	3.010246	-0.017415
H	4.422685	1.723135	1.117195
H	-3.812926	2.672182	-1.416575
H	-5.031339	2.933704	-0.171914
H	-4.439641	1.311202	-0.491272
H	-1.306335	-3.575211	-0.008254
H	-0.645553	-2.458369	1.178513
H	0.645409	-4.575925	1.117473
H	1.029081	-4.326896	-0.584320
H	1.672321	-3.223599	0.644599

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	1.838403
S1	P3	2.080361
S2	C7	1.838554
S2	P3	2.076049
P3	O5	1.482892
P3	O4	1.595609
O4	C12	1.441242
C6	H14	1.090037
C6	H15	1.091438
C6	C8	1.517285
C7	H17	1.089065
C7	C9	1.520184
C7	H16	1.089836
C8	H18	1.094090
C8	H19	1.090932
C8	C10	1.518550
C9	H21	1.093039
C9	H20	1.092860
C9	C11	1.519902
C10	H23	1.090419
C10	H24	1.091866
C10	H22	1.091285
C11	H26	1.090457
C11	H25	1.091472
C11	H27	1.090778
C12	H29	1.092985
C12	H28	1.089967
C12	C13	1.506825
C13	H32	1.090486
C13	H30	1.090661
C13	H31	1.090269

Solvation input


CPCM Dielectric	-0.02217028Eh
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	-1604.68973243	Eh
Nuclear Repulsion	1279.25829924	Eh
Electronic Energy	-2883.94803167	Eh
One Electron Energy	-4752.52949079	Eh
Two Electron Energy	1868.58145912	Eh
Potential Energy	-3205.00393952	Eh
Kinetic Energy	1600.31420709	Eh
Virial Ratio	2.00273417
Dispersion correction	-0.013055726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.22635	-3.82667	0.39968
y	6.81994	-7.07521	-0.25527
z	3.76257	-2.04057	1.72199
μ [Debye]			4.53992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68973243	Eh
Final Single Point Energy	-1604.70278815
CPCM Dielectric	-0.02217028	Eh
Nuclear Repulsion	1279.25829924	Eh
Dispersion correction	-0.013055726	Eh

Report data

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