Prothiofos_CONF183_gas

Title:	Prothiofos_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394429
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_CONF183_gas
Cl	-0.787356	1.059351	-2.659352
Cl	-4.803790	-1.205493	0.085338
S	1.893461	-0.774373	-1.184929
S	1.924525	0.054986	2.129927
P	1.768954	0.658278	0.311914
O	0.390634	1.493522	-0.014828
O	2.824465	1.731200	-0.205820
C	1.673323	-2.330667	-0.255227
C	0.222945	-2.677252	0.025757
C	0.094136	-4.050876	0.669279
C	-0.820986	0.872193	0.028800
C	3.429838	2.686235	0.680797
C	-1.483573	0.591344	-1.162464
C	-1.415379	0.536134	1.236326
C	2.462363	3.746642	1.155914
C	-2.715759	-0.042812	-1.147223
C	-2.644547	-0.099815	1.261772
C	-3.280315	-0.395569	0.067138
H	2.262150	-2.274884	0.660955
H	2.138262	-3.079090	-0.900765
H	-0.206554	-1.923248	0.687157
H	-0.349030	-2.639541	-0.903584
H	0.631293	-4.097094	1.617470
H	-0.950175	-4.287083	0.870788
H	0.490344	-4.836771	0.024167
H	3.874091	2.158957	1.528107
H	4.235619	3.126436	0.095657
H	-0.904582	0.769904	2.159774
H	1.970270	4.243169	0.320931
H	1.698470	3.331786	1.812661
H	3.008810	4.500091	1.723897
H	-3.222820	-0.260678	-2.076260
H	-3.099857	-0.366062	2.204993

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	1.715932
Cl2	C18	1.725481
S3	P5	2.075700
S3	C8	1.826159
S4	P5	1.921805
P5	O6	1.644433
P5	O7	1.591639
O6	C11	1.362342
O7	C12	1.436892
C8	H20	1.092257
C8	H19	1.090513
C8	C9	1.517455
C9	C10	1.522352
C9	H22	1.091903
C9	H21	1.091074
C10	H24	1.089488
C10	H23	1.090752
C10	H25	1.091229
C11	C14	1.387212
C11	C13	1.391764
C12	C15	1.512021
C12	H27	1.088783
C12	H26	1.092391
C13	C16	1.385882
C14	H28	1.080888
C14	C17	1.384172
C15	H31	1.090364
C15	H30	1.089474
C15	H29	1.088986
C16	H32	1.080595
C16	C18	1.384859
C17	H33	1.080676
C17	C18	1.385215

Total SCF energy

	Value	Units
Total Energy	-2636.99138213	Eh
Nuclear Repulsion	2182.16448603	Eh
Electronic Energy	-4819.15586816	Eh
One Electron Energy	-7975.96855448	Eh
Two Electron Energy	3156.81268632	Eh
Potential Energy	-5268.05302767	Eh
Kinetic Energy	2631.06164554	Eh
Virial Ratio	2.00225374
Dispersion correction	-0.019593769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.07638	-16.83974	0.23664
y	-6.33906	6.34750	0.00844
z	12.79347	-12.59394	0.19953
μ [Debye]			0.78706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99138213	Eh
Final Single Point Energy	-2637.0109759
Nuclear Repulsion	2182.16448603	Eh
Dispersion correction	-0.019593769	Eh

Report data

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