Prothiofos_CONF575_octanol

Title:	Prothiofos_CONF575_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF575_octanol
Cl	-0.651505	1.710391	-2.289280
Cl	-5.118626	1.878773	0.680407
S	2.715010	-1.420785	-0.994896
S	1.165842	-0.969488	2.037252
P	1.329492	-0.452434	0.191169
O	-0.031685	-0.680057	-0.699619
O	1.713192	1.062228	-0.109791
C	2.450067	-3.169978	-0.492748
C	3.398015	-3.622156	0.600946
C	4.858298	-3.615424	0.185528
C	-1.212914	-0.084192	-0.353027
C	1.883377	2.079554	0.900797
C	-1.626172	1.058905	-1.029462
C	-2.024422	-0.628328	0.629902
C	0.580740	2.756547	1.240109
C	-2.830924	1.667258	-0.716334
C	-3.231949	-0.031700	0.952626
C	-3.618006	1.117382	0.281716
H	2.601911	-3.742261	-1.409597
H	1.406204	-3.302659	-0.208315
H	3.250274	-3.004839	1.489201
H	3.100483	-4.637833	0.879171
H	5.493712	-3.967424	0.998974
H	5.031706	-4.265552	-0.674046
H	5.200823	-2.613648	-0.080671
H	2.343805	1.643143	1.788796
H	2.591352	2.785860	0.468809
H	-1.715913	-1.531201	1.138352
H	0.127198	3.221482	0.365180
H	-0.135667	2.063256	1.682495
H	0.773840	3.543244	1.971215
H	-3.145160	2.555973	-1.245889
H	-3.857981	-0.463465	1.721131

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.720916
Cl2	C18	1.729315
S3	P5	2.064973
S3	C8	1.839028
S4	P5	1.924097
P5	O7	1.591227
P5	O6	1.642595
O6	C11	1.367656
O7	C12	1.444023
C8	H19	1.091410
C8	H20	1.090026
C8	C9	1.516323
C9	H21	1.091744
C9	C10	1.518237
C9	H22	1.094319
C10	H23	1.090573
C10	H24	1.091606
C10	H25	1.091669
C11	C14	1.385922
C11	C13	1.391049
C12	H26	1.091325
C12	H27	1.089362
C12	C15	1.506757
C13	C16	1.385485
C14	C17	1.385004
C14	H28	1.081147
C15	H31	1.091190
C15	H30	1.090686
C15	H29	1.089663
C16	H32	1.081197
C16	C18	1.384906
C17	H33	1.081174
C17	C18	1.385478

Solvation input


CPCM Dielectric	-0.01419700Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.00848049	Eh
Nuclear Repulsion	2138.09720774	Eh
Electronic Energy	-4775.10568823	Eh
One Electron Energy	-7888.30044635	Eh
Two Electron Energy	3113.19475812	Eh
Potential Energy	-5268.01748747	Eh
Kinetic Energy	2631.00900698	Eh
Virial Ratio	2.00228029
Dispersion correction	-0.018802443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.27106	-27.99822	0.27284
y	-15.36667	15.05558	-0.31109
z	10.13858	-9.91055	0.22803
μ [Debye]			1.20090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.00848049	Eh
Final Single Point Energy	-2637.02728293
CPCM Dielectric	-0.014197	Eh
Nuclear Repulsion	2138.09720774	Eh
Dispersion correction	-0.018802443	Eh

Report data

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