Prothiofos_CONF339_water

Title:	Prothiofos_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393875
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_CONF339_water
Cl	-0.837995	0.862151	-2.602266
Cl	-4.886976	-1.486538	0.028943
S	1.962354	-0.561113	-0.935380
S	1.645688	0.288950	2.358334
P	1.555230	0.862879	0.524595
O	0.131957	1.528663	0.069612
O	2.394231	2.148068	0.090110
C	2.334252	-2.100137	-0.015141
C	1.250546	-3.153685	-0.158405
C	-0.096873	-2.760070	0.421131
C	-1.036205	0.816637	0.085680
C	3.835443	2.156017	0.003732
C	-1.605034	0.433072	-1.124258
C	-1.680096	0.515447	1.274578
C	4.493338	2.442707	1.329922
C	-2.797174	-0.272313	-1.149896
C	-2.868944	-0.194460	1.264117
C	-3.408697	-0.591020	0.051525
H	2.505927	-1.838428	1.029158
H	3.278573	-2.454616	-0.427094
H	1.140385	-3.430059	-1.209363
H	1.626079	-4.045201	0.351543
H	-0.784168	-3.606036	0.401623
H	-0.006531	-2.426377	1.455657
H	-0.558789	-1.956212	-0.151270
H	4.184672	1.209340	-0.414875
H	4.062083	2.938009	-0.718846
H	-1.257120	0.842400	2.213967
H	4.348845	1.633426	2.043677
H	5.565306	2.556997	1.166370
H	4.122797	3.368749	1.769380
H	-3.232920	-0.570697	-2.093290
H	-3.363356	-0.430285	2.196100

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	1.719583
Cl2	C18	1.728517
S3	C8	1.831323
S3	P5	2.079671
S4	P5	1.923584
P5	O7	1.595121
P5	O6	1.635843
O6	C11	1.368153
O7	C12	1.443820
C8	H20	1.089542
C8	C9	1.518192
C8	H19	1.090195
C9	H21	1.092259
C9	H22	1.093560
C9	C10	1.518661
C10	H23	1.090144
C10	H24	1.090760
C10	H25	1.089586
C11	C14	1.385204
C11	C13	1.390913
C12	H26	1.092424
C12	H27	1.088575
C12	C15	1.507911
C13	C16	1.385432
C14	H28	1.080860
C14	C17	1.384715
C15	H30	1.090379
C15	H29	1.088697
C15	H31	1.089944
C16	H32	1.081157
C16	C18	1.385261
C17	H33	1.081041
C17	C18	1.385270

Solvation input


CPCM Dielectric	-0.01638501Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2636.99315061	Eh
Nuclear Repulsion	2178.81581325	Eh
Electronic Energy	-4815.80896385	Eh
One Electron Energy	-7969.96527852	Eh
Two Electron Energy	3154.15631467	Eh
Potential Energy	-5268.02274307	Eh
Kinetic Energy	2631.02959246	Eh
Virial Ratio	2.00226663
Dispersion correction	-0.019925796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.39668	-25.18666	1.21002
y	-7.99327	7.13363	-0.85963
z	9.94649	-10.16952	-0.22303
μ [Debye]			3.81513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99315061	Eh
Final Single Point Energy	-2637.0130764
CPCM Dielectric	-0.01638501	Eh
Nuclear Repulsion	2178.81581325	Eh
Dispersion correction	-0.019925796	Eh

Report data

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