Prothiofos_CONF122_gas

Title:	Prothiofos_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394455
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_CONF122_gas
Cl	-1.486769	2.624530	0.531107
Cl	-4.850591	-1.544863	0.241540
S	2.258170	-1.260817	-0.802659
S	1.487179	0.943322	1.658392
P	1.623446	0.651254	-0.228444
O	0.280244	0.927596	-1.116068
O	2.555198	1.614960	-1.091729
C	2.173421	-2.197192	0.765666
C	0.801415	-2.758150	1.094460
C	0.328906	-3.828010	0.124087
C	-0.907838	0.344739	-0.788609
C	3.664757	2.310441	-0.508517
C	-1.830193	1.032270	-0.004799
C	-1.230058	-0.910333	-1.279144
C	4.838540	1.403377	-0.216458
C	-3.048125	0.450896	0.311159
C	-2.443607	-1.499750	-0.969651
C	-3.339468	-0.817312	-0.163748
H	2.539300	-1.546650	1.559565
H	2.903426	-2.998153	0.629265
H	0.856688	-3.180282	2.102056
H	0.080230	-1.940359	1.152438
H	0.298962	-3.457692	-0.901106
H	0.990188	-4.696013	0.138717
H	-0.672842	-4.172100	0.380028
H	3.930542	3.067594	-1.244851
H	3.336771	2.822332	0.399021
H	-0.520872	-1.423248	-1.913358
H	5.682880	2.005878	0.119775
H	4.606866	0.689636	0.573641
H	5.147797	0.850247	-1.102443
H	-3.758805	0.987727	0.923050
H	-2.686224	-2.480440	-1.353175

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	1.714767
Cl2	C18	1.725422
S3	P5	2.094902
S3	C8	1.828558
S4	P5	1.914164
P5	O7	1.594413
P5	O6	1.633534
O6	C11	1.363265
O7	C12	1.433510
C8	C9	1.518282
C8	H20	1.092269
C8	H19	1.089655
C9	H21	1.093847
C9	C10	1.519700
C9	H22	1.091903
C10	H25	1.089680
C10	H23	1.090437
C10	H24	1.091301
C11	C14	1.385517
C11	C13	1.392047
C12	C15	1.511896
C12	H26	1.089087
C12	H27	1.092352
C13	C16	1.386068
C14	H28	1.080858
C14	C17	1.384160
C15	H31	1.089294
C15	H29	1.090399
C15	H30	1.089658
C16	H32	1.080585
C16	C18	1.385196
C17	H33	1.080605
C17	C18	1.384835

Total SCF energy

	Value	Units
Total Energy	-2636.98947988	Eh
Nuclear Repulsion	2173.48349090	Eh
Electronic Energy	-4810.47297078	Eh
One Electron Energy	-7958.65063920	Eh
Two Electron Energy	3148.17766841	Eh
Potential Energy	-5268.04910390	Eh
Kinetic Energy	2631.05962402	Eh
Virial Ratio	2.00225379
Dispersion correction	-0.019686586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.25638	-27.38257	0.87381
y	-16.36750	15.69738	-0.67012
z	0.65589	-0.81224	-0.15635
μ [Debye]			2.82706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.98947988	Eh
Final Single Point Energy	-2637.00916647
Nuclear Repulsion	2173.4834909	Eh
Dispersion correction	-0.019686586	Eh

Report data

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