Prothiofos_CONF103_gas

Title:	Prothiofos_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394464
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_CONF103_gas
Cl	-1.494712	-2.233469	-0.682608
Cl	-5.076427	1.493075	0.758421
S	3.092324	-0.944122	-0.889612
S	1.480292	0.090647	1.939039
P	1.692861	0.265778	0.043397
O	0.355023	0.003127	-0.848309
O	2.095389	1.710516	-0.527711
C	3.215611	-2.342187	0.281933
C	2.029993	-3.289828	0.277363
C	1.744280	-3.925666	-1.071958
C	-0.888185	0.380458	-0.435241
C	3.189404	2.431317	0.062372
C	-1.874297	-0.594380	-0.333952
C	-1.207646	1.700559	-0.157828
C	2.680932	3.521512	0.976090
C	-3.167321	-0.254856	0.028587
C	-2.493912	2.049711	0.213713
C	-3.467142	1.068124	0.304303
H	3.390922	-1.928494	1.274896
H	4.127996	-2.853657	-0.032659
H	2.247162	-4.067732	1.015453
H	1.146256	-2.767422	0.647193
H	0.924671	-4.639538	-0.995791
H	1.461895	-3.178420	-1.812795
H	2.614443	-4.463317	-1.452706
H	3.851426	1.750061	0.604605
H	3.758244	2.843726	-0.771063
H	-0.449305	2.465908	-0.248259
H	2.135770	3.101093	1.819674
H	3.521912	4.094365	1.367623
H	2.027113	4.211834	0.443032
H	-3.926613	-1.020224	0.100963
H	-2.735575	3.080703	0.428619

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	1.718214
Cl2	C18	1.725284
S3	P5	2.071922
S3	C8	1.828197
S4	P5	1.915546
P5	O7	1.604824
P5	O6	1.629090
O6	C11	1.363294
O7	C12	1.436879
C8	C9	1.517806
C8	H19	1.089886
C8	H20	1.092253
C9	H21	1.094109
C9	C10	1.518746
C9	H22	1.091180
C10	H25	1.091431
C10	H23	1.089575
C10	H24	1.089476
C11	C14	1.386247
C11	C13	1.390318
C12	H26	1.093800
C12	H27	1.090080
C12	C15	1.510612
C13	C16	1.385143
C14	C17	1.383629
C14	H28	1.081211
C15	H30	1.090278
C15	H29	1.088847
C15	H31	1.090034
C16	H32	1.080533
C16	C18	1.384264
C17	C18	1.385242
C17	H33	1.080523

Total SCF energy

	Value	Units
Total Energy	-2636.99292040	Eh
Nuclear Repulsion	2144.21565640	Eh
Electronic Energy	-4781.20857680	Eh
One Electron Energy	-7900.08393404	Eh
Two Electron Energy	3118.87535724	Eh
Potential Energy	-5268.04399016	Eh
Kinetic Energy	2631.05106976	Eh
Virial Ratio	2.00225836
Dispersion correction	-0.018849286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.00836	-28.06045	0.94791
y	-1.97996	2.32743	0.34747
z	1.44910	-1.55927	-0.11018
μ [Debye]			2.58141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9929204	Eh
Final Single Point Energy	-2637.01176969
Nuclear Repulsion	2144.2156564	Eh
Dispersion correction	-0.018849286	Eh

Report data

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