Prothiofos_CONF2_octanol

Title:	Prothiofos_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394223
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_CONF2_octanol
Cl	-1.005023	2.680221	-0.241924
Cl	-5.409849	-0.322164	0.368107
S	2.891507	-1.046606	-0.857155
S	1.077027	0.262370	1.724082
P	1.500099	0.320157	-0.147424
O	0.225352	0.119554	-1.155777
O	2.071470	1.669130	-0.775859
C	2.699647	-2.438577	0.307963
C	1.432110	-3.249887	0.125818
C	1.411265	-4.445029	1.067030
C	-1.073682	0.029166	-0.754986
C	2.841347	2.619431	-0.013302
C	-1.779821	1.145040	-0.316150
C	-1.721933	-1.191793	-0.851776
C	4.263676	2.172152	0.218019
C	-3.116566	1.041330	0.033067
C	-3.058842	-1.309659	-0.513432
C	-3.741794	-0.190436	-0.065383
H	2.788886	-2.046555	1.322356
H	3.583972	-3.050983	0.117970
H	0.561926	-2.620240	0.321996
H	1.356306	-3.585441	-0.910610
H	1.458154	-4.129874	2.110902
H	0.496089	-5.023847	0.939371
H	2.253745	-5.114148	0.882928
H	2.813368	3.532177	-0.606124
H	2.334347	2.819953	0.932538
H	-1.175921	-2.054592	-1.210600
H	4.771442	1.939511	-0.718028
H	4.809912	2.983201	0.701245
H	4.321740	1.301508	0.871413
H	-3.657406	1.913113	0.375169
H	-3.554842	-2.266880	-0.597363

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	1.721221
Cl2	C18	1.728489
S3	C8	1.825347
S3	P5	2.075518
S4	P5	1.919600
P5	O7	1.594090
P5	O6	1.637680
O6	C11	1.362458
O7	C12	1.441276
C8	H19	1.091164
C8	C9	1.515932
C8	H20	1.092323
C9	C10	1.521407
C9	H21	1.091861
C9	H22	1.092028
C10	H25	1.091506
C10	H23	1.091417
C10	H24	1.090355
C11	C13	1.391540
C11	C14	1.385763
C12	C15	1.508837
C12	H27	1.091729
C12	H26	1.088727
C13	C16	1.385495
C14	C17	1.384086
C14	H28	1.082269
C15	H31	1.090099
C15	H30	1.090725
C15	H29	1.090015
C16	C18	1.384865
C16	H32	1.081456
C17	C18	1.385580
C17	H33	1.081357

Solvation input


CPCM Dielectric	-0.01554755Eh
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	-2637.00916370	Eh
Nuclear Repulsion	2146.71830229	Eh
Electronic Energy	-4783.72746598	Eh
One Electron Energy	-7905.73643178	Eh
Two Electron Energy	3122.00896579	Eh
Potential Energy	-5268.03244442	Eh
Kinetic Energy	2631.02328073	Eh
Virial Ratio	2.00227512
Dispersion correction	-0.018310623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.39740	-28.47264	0.92476
y	-18.20384	17.36048	-0.84337
z	4.39807	-4.58806	-0.18999
μ [Debye]			3.21770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.0091637	Eh
Final Single Point Energy	-2637.02747432
CPCM Dielectric	-0.01554755	Eh
Nuclear Repulsion	2146.71830229	Eh
Dispersion correction	-0.018310623	Eh

Report data

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