Prothiofos_CONF48_gas

Title:	Prothiofos_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394339
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_CONF48_gas
Cl	-0.463871	1.212079	-2.337602
Cl	-5.302585	-0.301071	-0.569261
S	1.312721	-1.475784	-0.775003
S	1.359885	-0.958981	2.595073
P	1.473107	-0.179345	0.854946
O	0.329640	0.920821	0.446061
O	2.776016	0.713559	0.670423
C	1.996045	-3.008245	-0.051768
C	3.501661	-3.002177	0.147644
C	4.297357	-2.802591	-1.131368
C	-0.976202	0.596394	0.233600
C	3.100472	1.421474	-0.536981
C	-1.493466	0.717483	-1.051304
C	-1.805148	0.195115	1.268751
C	2.790180	2.894376	-0.407442
C	-2.827362	0.447689	-1.304106
C	-3.139047	-0.084690	1.025928
C	-3.640787	0.042405	-0.259056
H	1.697826	-3.781752	-0.762649
H	1.469297	-3.194535	0.884055
H	3.767519	-2.243939	0.887349
H	3.766572	-3.962723	0.598858
H	4.058424	-3.566912	-1.872618
H	4.092585	-1.831380	-1.582328
H	5.367475	-2.856963	-0.934768
H	4.167932	1.261000	-0.688785
H	2.581188	0.985483	-1.394204
H	-1.401523	0.106083	2.267742
H	3.146208	3.416109	-1.296225
H	1.721007	3.074818	-0.320117
H	3.289598	3.328668	0.457613
H	-3.220762	0.547161	-2.305343
H	-3.783081	-0.398436	1.834683

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	1.720248
Cl2	C18	1.725044
S3	P5	2.088830
S3	C8	1.827139
S4	P5	1.910155
P5	O6	1.638618
P5	O7	1.590251
O6	C11	1.362210
O7	C12	1.436746
C8	H19	1.092062
C8	C9	1.518776
C8	H20	1.089923
C9	H22	1.093810
C9	H21	1.092140
C9	C10	1.519486
C10	H25	1.089385
C10	H24	1.090205
C10	H23	1.091204
C11	C13	1.390397
C11	C14	1.385537
C12	C15	1.510795
C12	H27	1.092966
C12	H26	1.090077
C13	C16	1.384188
C14	H28	1.081121
C14	C17	1.384392
C15	H31	1.089196
C15	H30	1.087803
C15	H29	1.090365
C16	H32	1.080340
C16	C18	1.384935
C17	H33	1.080417
C17	C18	1.385309

Total SCF energy

	Value	Units
Total Energy	-2636.99249226	Eh
Nuclear Repulsion	2155.46034758	Eh
Electronic Energy	-4792.45283985	Eh
One Electron Energy	-7922.36692824	Eh
Two Electron Energy	3129.91408840	Eh
Potential Energy	-5268.04693238	Eh
Kinetic Energy	2631.05444012	Eh
Virial Ratio	2.00225691
Dispersion correction	-0.018632436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.32818	-33.77364	0.55455
y	-7.53946	7.40455	-0.13490
z	0.02859	-0.80569	-0.77710
μ [Debye]			2.45071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99249226	Eh
Final Single Point Energy	-2637.0111247
Nuclear Repulsion	2155.46034758	Eh
Dispersion correction	-0.018632436	Eh

Report data

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