Prothiofos_CONF331_gas

Title:	Prothiofos_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394381
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_CONF331_gas
Cl	-0.728809	2.657028	0.811366
Cl	-4.685104	-0.957103	0.570680
S	2.679803	-1.414623	-1.202717
S	1.846568	0.003457	1.805242
P	2.072452	0.232441	-0.082888
O	0.725519	0.743899	-0.873840
O	3.105526	1.327823	-0.600022
C	2.924544	-2.677144	0.095797
C	1.655211	-3.423411	0.462281
C	1.923198	-4.476582	1.528375
C	-0.516622	0.319504	-0.513973
C	3.109435	2.665512	-0.065764
C	-1.321085	1.136868	0.272290
C	-1.009537	-0.897061	-0.958075
C	2.515415	3.644777	-1.050024
C	-2.607563	0.748100	0.605600
C	-2.291723	-1.299568	-0.625869
C	-3.082108	-0.472715	0.155801
H	3.371777	-2.197318	0.966445
H	3.671535	-3.351045	-0.328536
H	0.913758	-2.710317	0.826910
H	1.236690	-3.890568	-0.432362
H	2.302261	-4.021202	2.443942
H	1.010776	-5.014731	1.782945
H	2.656576	-5.212110	1.193768
H	2.579261	2.692820	0.889397
H	4.155434	2.897224	0.134124
H	-0.381736	-1.525703	-1.575593
H	1.461218	3.443776	-1.229847
H	2.600131	4.654404	-0.646530
H	3.043002	3.619848	-2.002735
H	-3.227450	1.391840	1.213016
H	-2.672686	-2.247925	-0.976738

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	1.718220
Cl2	C18	1.725211
S3	P5	2.082237
S3	C8	1.827566
S4	P5	1.915331
P5	O7	1.592021
P5	O6	1.643601
O6	C11	1.361077
O7	C12	1.440437
C8	C9	1.517376
C8	H19	1.090082
C8	H20	1.091878
C9	C10	1.522348
C9	H22	1.092603
C9	H21	1.091426
C10	H25	1.091241
C10	H23	1.090561
C10	H24	1.089460
C11	C13	1.390487
C11	C14	1.385721
C12	H27	1.089844
C12	H26	1.092778
C12	C15	1.510161
C13	C16	1.384652
C14	H28	1.081967
C14	C17	1.384331
C15	H30	1.090564
C15	H31	1.089324
C15	H29	1.088149
C16	C18	1.384883
C16	H32	1.080562
C17	C18	1.385425
C17	H33	1.080566

Total SCF energy

	Value	Units
Total Energy	-2636.99267557	Eh
Nuclear Repulsion	2150.29715464	Eh
Electronic Energy	-4787.28983021	Eh
One Electron Energy	-7912.23155543	Eh
Two Electron Energy	3124.94172522	Eh
Potential Energy	-5268.04494379	Eh
Kinetic Energy	2631.05226822	Eh
Virial Ratio	2.00225781
Dispersion correction	-0.018790328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.10427	-22.71963	0.38464
y	-12.78480	12.49001	-0.29479
z	-1.01487	0.63828	-0.37658
μ [Debye]			1.55998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99267557	Eh
Final Single Point Energy	-2637.0114659
Nuclear Repulsion	2150.29715464	Eh
Dispersion correction	-0.018790328	Eh

Report data

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