Prothiofos_CONF364_gas

Title:	Prothiofos_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394373
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_CONF364_gas
Cl	-0.796769	0.099188	-2.671575
Cl	-5.023367	-0.767902	0.513632
S	2.387524	-0.805460	-1.061192
S	1.695626	0.110238	2.148862
P	1.785878	0.628374	0.301978
O	0.397624	1.296695	-0.276209
O	2.781846	1.791745	-0.127460
C	1.975363	-2.344011	-0.173032
C	0.496390	-2.682865	-0.167031
C	0.245143	-4.039380	0.475202
C	-0.848091	0.793372	-0.064740
C	2.717074	3.084921	0.500885
C	-1.537062	0.212149	-1.125773
C	-1.468172	0.897698	1.171657
C	3.794234	3.226601	1.549477
C	-2.825678	-0.265992	-0.951566
C	-2.752947	0.417129	1.357579
C	-3.421260	-0.166302	0.294296
H	2.378296	-2.275328	0.838196
H	2.548632	-3.105810	-0.706053
H	-0.049591	-1.915522	0.385966
H	0.112342	-2.666812	-1.188723
H	0.750789	-4.839746	-0.067209
H	0.599326	-4.060499	1.506282
H	-0.819325	-4.271336	0.488251
H	2.847123	3.807959	-0.303894
H	1.729488	3.257492	0.935633
H	-0.937178	1.355754	1.993420
H	3.644521	2.520008	2.364260
H	4.783519	3.063655	1.124812
H	3.767135	4.235139	1.963706
H	-3.353336	-0.711561	-1.782354
H	-3.228561	0.497747	2.324382

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	1.717643
Cl2	C18	1.725334
S3	P5	2.067871
S3	C8	1.823690
S4	P5	1.920310
P5	O7	1.590535
P5	O6	1.645662
O6	C11	1.360095
O7	C12	1.439207
C8	C9	1.517307
C8	H20	1.092285
C8	H19	1.090713
C9	H21	1.092115
C9	H22	1.091607
C9	C10	1.521749
C10	H25	1.089526
C10	H24	1.090421
C10	H23	1.091088
C11	C14	1.387106
C11	C13	1.392226
C12	H26	1.089663
C12	H27	1.092755
C12	C15	1.509931
C13	C16	1.385460
C14	C17	1.384254
C14	H28	1.080308
C15	H30	1.088842
C15	H31	1.090628
C15	H29	1.088834
C16	C18	1.384496
C16	H32	1.080353
C17	H33	1.080470
C17	C18	1.384776

Total SCF energy

	Value	Units
Total Energy	-2636.99146631	Eh
Nuclear Repulsion	2163.73813578	Eh
Electronic Energy	-4800.72960209	Eh
One Electron Energy	-7939.10779537	Eh
Two Electron Energy	3138.37819327	Eh
Potential Energy	-5268.05760633	Eh
Kinetic Energy	2631.06614002	Eh
Virial Ratio	2.00225206
Dispersion correction	-0.019208961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.94116	-19.79635	0.14481
y	-4.61299	4.81940	0.20641
z	11.68388	-11.56562	0.11826
μ [Debye]			0.70787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99146631	Eh
Final Single Point Energy	-2637.01067528
Nuclear Repulsion	2163.73813578	Eh
Dispersion correction	-0.019208961	Eh

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