Prothiofos_CONF432_gas

Title:	Prothiofos_CONF432_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394354
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_CONF432_gas
Cl	-1.595645	-0.844003	2.115379
Cl	-5.131898	0.239147	-1.775479
S	1.079534	-1.397626	-0.231878
S	2.824610	0.899289	1.617397
P	1.456610	0.574620	0.325562
O	0.034701	1.205265	0.802783
O	1.581031	1.264015	-1.118079
C	1.768583	-2.329427	1.186368
C	3.222457	-2.719791	0.986727
C	3.456896	-3.649015	-0.193476
C	-1.144457	0.957554	0.164014
C	2.756543	1.059962	-1.917743
C	-2.025682	0.021997	0.695714
C	-1.505479	1.667422	-0.969956
C	3.711946	2.222658	-1.786747
C	-3.256414	-0.202300	0.101116
C	-2.732474	1.451771	-1.572195
C	-3.598805	0.514366	-1.033520
H	1.126453	-3.207364	1.275132
H	1.635733	-1.733173	2.087900
H	3.821863	-1.813200	0.888015
H	3.557337	-3.205225	1.908101
H	2.894629	-4.578524	-0.088937
H	3.158546	-3.185675	-1.134665
H	4.511155	-3.911368	-0.277939
H	3.245700	0.120486	-1.644087
H	2.401173	0.951483	-2.942598
H	-0.824881	2.403667	-1.373103
H	4.085115	2.313758	-0.768164
H	4.564470	2.067175	-2.448765
H	3.235836	3.161303	-2.067899
H	-3.935906	-0.929346	0.521963
H	-3.011720	2.011357	-2.453367

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	1.717654
Cl2	C18	1.725289
S3	P5	2.083910
S3	C8	1.831519
S4	P5	1.909364
P5	O7	1.604632
P5	O6	1.627046
O6	C11	1.363745
O7	C12	1.436290
C8	H20	1.089003
C8	C9	1.518549
C8	H19	1.091322
C9	H21	1.091301
C9	H22	1.093947
C9	C10	1.520295
C10	H25	1.089690
C10	H24	1.090657
C10	H23	1.091357
C11	C14	1.385690
C11	C13	1.390874
C12	H26	1.093973
C12	C15	1.510568
C12	H27	1.090130
C13	C16	1.385120
C14	C17	1.383732
C14	H28	1.080647
C15	H29	1.088607
C15	H31	1.089395
C15	H30	1.090523
C16	H32	1.080471
C16	C18	1.385006
C17	H33	1.080546
C17	C18	1.385434

Total SCF energy

	Value	Units
Total Energy	-2636.99116550	Eh
Nuclear Repulsion	2144.69122226	Eh
Electronic Energy	-4781.68238776	Eh
One Electron Energy	-7900.92558297	Eh
Two Electron Energy	3119.24319521	Eh
Potential Energy	-5268.04311553	Eh
Kinetic Energy	2631.05195003	Eh
Virial Ratio	2.00225735
Dispersion correction	-0.017984015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.33710	-35.92621	0.41089
y	-8.54136	8.07734	-0.46402
z	-8.80787	7.80966	-0.99822
μ [Debye]			2.98657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.9911655	Eh
Final Single Point Energy	-2637.00914951
Nuclear Repulsion	2144.69122226	Eh
Dispersion correction	-0.017984015	Eh

Report data

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