Prothiofos_CONF308_gas

Title:	Prothiofos_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394388
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_CONF308_gas
Cl	-0.464585	0.937764	-2.636424
Cl	-4.881510	1.773556	0.293067
S	3.190418	-1.148920	-0.654718
S	1.631136	-0.410954	2.292474
P	1.672527	-0.206690	0.382066
O	0.348159	-0.772688	-0.401036
O	1.783702	1.277302	-0.192873
C	3.428003	-2.648701	0.363944
C	2.309760	-3.672502	0.272593
C	2.013572	-4.150057	-1.139193
C	-0.864645	-0.172841	-0.214544
C	1.883564	2.447085	0.633852
C	-1.371632	0.660319	-1.206615
C	-1.610704	-0.404837	0.930404
C	0.517941	2.993240	0.977940
C	-2.612811	1.257637	-1.054606
C	-2.849437	0.191372	1.093743
C	-3.339581	1.023443	0.100526
H	3.597066	-2.330771	1.392975
H	4.365690	-3.061169	-0.014792
H	2.606821	-4.520233	0.897109
H	1.407072	-3.266229	0.733614
H	2.906214	-4.555464	-1.618866
H	1.258834	-4.935816	-1.130122
H	1.638998	-3.339365	-1.763352
H	2.450053	2.217912	1.539090
H	2.458265	3.161255	0.045425
H	-1.215242	-1.058001	1.695379
H	0.628890	3.924540	1.534748
H	-0.063797	3.203648	0.080904
H	-0.042669	2.297599	1.602240
H	-3.001665	1.900264	-1.831442
H	-3.426865	0.009016	1.988633

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	1.715827
Cl2	C18	1.725482
S3	P5	2.065602
S3	C8	1.828514
S4	P5	1.921743
P5	O7	1.595352
P5	O6	1.639376
O6	C11	1.365829
O7	C12	1.435910
C8	H19	1.090214
C8	C9	1.518875
C8	H20	1.092167
C9	H21	1.094035
C9	H22	1.091991
C9	C10	1.519515
C10	H24	1.089554
C10	H23	1.091444
C10	H25	1.089542
C11	C14	1.386121
C11	C13	1.391185
C12	H26	1.092193
C12	H27	1.089296
C12	C15	1.510499
C13	C16	1.385792
C14	C17	1.384415
C14	H28	1.080833
C15	H29	1.090717
C15	H31	1.089931
C15	H30	1.089662
C16	C18	1.384692
C16	H32	1.080579
C17	C18	1.385303
C17	H33	1.080511

Total SCF energy

	Value	Units
Total Energy	-2636.99186824	Eh
Nuclear Repulsion	2166.42106411	Eh
Electronic Energy	-4803.41293236	Eh
One Electron Energy	-7944.49767443	Eh
Two Electron Energy	3141.08474208	Eh
Potential Energy	-5268.05252536	Eh
Kinetic Energy	2631.06065712	Eh
Virial Ratio	2.00225430
Dispersion correction	-0.019546933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06665	-18.77650	0.29015
y	-13.34543	13.27617	-0.06927
z	8.00346	-7.82637	0.17709
μ [Debye]			0.88178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99186824	Eh
Final Single Point Energy	-2637.01141517
Nuclear Repulsion	2166.42106411	Eh
Dispersion correction	-0.019546933	Eh

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