Prothiofos_CONF585_gas

Title:	Prothiofos_CONF585_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394315
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_CONF585_gas
Cl	-0.670087	1.426304	-2.507273
Cl	-5.021234	2.253188	0.520774
S	2.569502	-1.539018	-1.063685
S	1.120210	-1.186298	2.017299
P	1.218380	-0.602211	0.188060
O	-0.164043	-0.794472	-0.668253
O	1.562477	0.934528	-0.066591
C	2.562584	-3.241612	-0.377194
C	3.678947	-3.479845	0.623863
C	5.070866	-3.331905	0.031650
C	-1.282261	-0.076644	-0.355966
C	1.775491	1.889857	0.984694
C	-1.646322	0.997501	-1.161915
C	-2.079151	-0.421154	0.724859
C	0.476867	2.512345	1.439980
C	-2.800064	1.716538	-0.894363
C	-3.230690	0.295239	1.004272
C	-3.582408	1.360321	0.191337
H	2.665274	-3.888665	-1.249862
H	1.585501	-3.441296	0.060963
H	3.547371	-2.805909	1.471682
H	3.550523	-4.493481	1.015462
H	5.242836	-2.320429	-0.337702
H	5.834948	-3.540827	0.779679
H	5.226836	-4.021715	-0.799615
H	2.292269	1.414169	1.820708
H	2.441450	2.636965	0.554812
H	-1.793966	-1.258328	1.346409
H	-0.064555	2.958677	0.606631
H	-0.168618	1.778938	1.922810
H	0.686879	3.299046	2.165600
H	-3.079829	2.545552	-1.528554
H	-3.849455	0.022850	1.847256

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	1.716652
Cl2	C18	1.725097
S3	P5	2.066399
S3	C8	1.835795
S4	P5	1.922735
P5	O7	1.595248
P5	O6	1.637477
O6	C11	1.364995
O7	C12	1.436394
C8	H20	1.089287
C8	H19	1.091225
C8	C9	1.518268
C9	H21	1.091008
C9	H22	1.094212
C9	C10	1.519882
C10	H25	1.091406
C10	H24	1.089503
C10	H23	1.090449
C11	C14	1.386327
C11	C13	1.391360
C12	H26	1.091906
C12	H27	1.089252
C12	C15	1.510365
C13	C16	1.385539
C14	C17	1.384678
C14	H28	1.080979
C15	H29	1.089413
C15	H31	1.090655
C15	H30	1.089799
C16	H32	1.080616
C16	C18	1.384809
C17	H33	1.080596
C17	C18	1.385268

Total SCF energy

	Value	Units
Total Energy	-2636.99044070	Eh
Nuclear Repulsion	2139.53104182	Eh
Electronic Energy	-4776.52148252	Eh
One Electron Energy	-7890.73917658	Eh
Two Electron Energy	3114.21769406	Eh
Potential Energy	-5268.04734985	Eh
Kinetic Energy	2631.05690915	Eh
Virial Ratio	2.00225519
Dispersion correction	-0.018775959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.44670	-29.04526	0.40144
y	-14.56769	14.45700	-0.11069
z	11.82505	-11.56293	0.26212
μ [Debye]			1.25070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9904407	Eh
Final Single Point Energy	-2637.00921666
Nuclear Repulsion	2139.53104182	Eh
Dispersion correction	-0.018775959	Eh

Report data

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