Prothiofos_CONF54_gas

Title:	Prothiofos_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394328
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_CONF54_gas
Cl	-0.920344	1.567766	-2.397065
Cl	-5.374716	1.098519	0.557383
S	2.974788	-0.740445	-0.893890
S	1.354652	-0.591834	2.101949
P	1.389301	-0.062646	0.254518
O	0.117065	-0.548508	-0.644812
O	1.369825	1.504451	-0.050381
C	3.332175	-2.334165	-0.077703
C	2.315332	-3.422051	-0.373000
C	2.715398	-4.741955	0.271653
C	-1.152841	-0.148924	-0.331767
C	1.867702	2.476962	0.879294
C	-1.766803	0.839167	-1.093953
C	-1.852730	-0.749250	0.702705
C	3.376239	2.475303	0.972816
C	-3.071195	1.222583	-0.824828
C	-3.154189	-0.370312	0.982178
C	-3.752618	0.617788	0.218076
H	3.427429	-2.152534	0.993793
H	4.319614	-2.606718	-0.456166
H	1.336604	-3.116513	0.001728
H	2.211689	-3.540956	-1.453120
H	3.682678	-5.091321	-0.092742
H	2.783314	-4.647958	1.356288
H	1.983087	-5.518972	0.054430
H	1.499241	3.429409	0.500917
H	1.418392	2.302698	1.859273
H	-1.372421	-1.520289	1.288291
H	3.749724	1.552355	1.415657
H	3.839063	2.601878	-0.005166
H	3.697426	3.301023	1.608399
H	-3.543671	1.987316	-1.424448
H	-3.696020	-0.840637	1.789987

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	1.716231
Cl2	C18	1.725524
S3	C8	1.825878
S3	P5	2.071719
S4	P5	1.922041
P5	O7	1.596601
P5	O6	1.632005
O6	C11	1.367599
O7	C12	1.434557
C8	H19	1.090948
C8	C9	1.518113
C8	H20	1.092042
C9	H22	1.091577
C9	C10	1.522425
C9	H21	1.091642
C10	H24	1.090817
C10	H25	1.089597
C10	H23	1.091087
C11	C14	1.385774
C11	C13	1.390755
C12	H27	1.092065
C12	C15	1.511434
C12	H26	1.089077
C13	C16	1.385956
C14	C17	1.384014
C14	H28	1.080791
C15	H31	1.090385
C15	H29	1.089694
C15	H30	1.089347
C16	C18	1.384833
C16	H32	1.080553
C17	H33	1.080436
C17	C18	1.385031

Total SCF energy

	Value	Units
Total Energy	-2636.99280657	Eh
Nuclear Repulsion	2127.60510196	Eh
Electronic Energy	-4764.59790853	Eh
One Electron Energy	-7866.95376109	Eh
Two Electron Energy	3102.35585256	Eh
Potential Energy	-5268.05189768	Eh
Kinetic Energy	2631.05909112	Eh
Virial Ratio	2.00225526
Dispersion correction	-0.017490735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.04876	-30.34687	0.70189
y	-16.52076	16.37397	-0.14679
z	9.36532	-9.22058	0.14474
μ [Debye]			1.85942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99280657	Eh
Final Single Point Energy	-2637.0102973
Nuclear Repulsion	2127.60510196	Eh
Dispersion correction	-0.017490735	Eh

Report data

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