Prothiofos_CONF475_gas

Title:	Prothiofos_CONF475_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394340
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_CONF475_gas
Cl	-1.132926	2.736291	0.547918
Cl	-5.098778	-0.854810	0.144506
S	2.357971	-1.441286	-1.086258
S	1.330633	0.130550	1.771295
P	1.681415	0.265239	-0.105934
O	0.403435	0.774338	-1.004999
O	2.761361	1.319350	-0.614668
C	2.280919	-2.693505	0.241212
C	0.906454	-3.307621	0.429210
C	0.924553	-4.379866	1.509509
C	-0.867014	0.376250	-0.724726
C	2.667135	2.701917	-0.223954
C	-1.707350	1.212399	0.002342
C	-1.348143	-0.837450	-1.189053
C	4.062297	3.269544	-0.143929
C	-3.014255	0.838383	0.266639
C	-2.651203	-1.224506	-0.926836
C	-3.473650	-0.384354	-0.194071
H	2.645124	-2.239552	1.163094
H	3.010240	-3.445617	-0.066790
H	0.196658	-2.524741	0.702677
H	0.564385	-3.732841	-0.517408
H	1.226445	-3.963541	2.471255
H	-0.064085	-4.819414	1.638298
H	1.614788	-5.188590	1.264108
H	2.062772	3.227555	-0.965139
H	2.162557	2.784228	0.742090
H	-0.693478	-1.476372	-1.766860
H	4.010350	4.326877	0.115942
H	4.649742	2.763178	0.620865
H	4.584664	3.182863	-1.095899
H	-3.661492	1.494260	0.830973
H	-3.021912	-2.171851	-1.291249

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	1.717517
Cl2	C18	1.725400
S3	P5	2.081103
S3	C8	1.826517
S4	P5	1.914465
P5	O7	1.592559
P5	O6	1.643391
O6	C11	1.360539
O7	C12	1.439801
C8	H19	1.090222
C8	H20	1.091992
C8	C9	1.517114
C9	C10	1.522197
C9	H21	1.091557
C9	H22	1.092661
C10	H23	1.090606
C10	H25	1.091183
C10	H24	1.089584
C11	C14	1.385696
C11	C13	1.390661
C12	C15	1.508337
C12	H26	1.091286
C12	H27	1.092984
C13	C16	1.384825
C14	H28	1.081974
C14	C17	1.384390
C15	H29	1.090039
C15	H30	1.089224
C15	H31	1.089324
C16	H32	1.080538
C16	C18	1.385057
C17	H33	1.080595
C17	C18	1.385359

Total SCF energy

	Value	Units
Total Energy	-2636.99312823	Eh
Nuclear Repulsion	2142.85751617	Eh
Electronic Energy	-4779.85064440	Eh
One Electron Energy	-7897.35631736	Eh
Two Electron Energy	3117.50567296	Eh
Potential Energy	-5268.04960885	Eh
Kinetic Energy	2631.05648062	Eh
Virial Ratio	2.00225637
Dispersion correction	-0.018413357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.11424	-24.71360	0.40064
y	-13.78856	13.46454	-0.32402
z	2.43443	-2.78974	-0.35531
μ [Debye]			1.59091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99312823	Eh
Final Single Point Energy	-2637.01154159
Nuclear Repulsion	2142.85751617	Eh
Dispersion correction	-0.018413357	Eh

Report data

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