Prothiofos_CONF73_gas

Title:	Prothiofos_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394294
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_CONF73_gas
Cl	-1.737068	-0.404773	2.427059
Cl	-4.789851	-0.250269	-1.983464
S	1.673621	-1.111527	-0.757190
S	2.926349	0.686863	1.867708
P	1.740290	0.638197	0.373543
O	0.211648	0.983685	0.803860
O	1.945664	1.739588	-0.778495
C	2.190836	-2.356460	0.478607
C	1.121494	-2.712246	1.495355
C	-0.143071	-3.293947	0.886889
C	-0.916909	0.688114	0.104307
C	3.245293	1.970943	-1.337698
C	-1.944518	0.034606	0.779233
C	-1.104473	1.051891	-1.221146
C	3.165656	3.187332	-2.227559
C	-3.139170	-0.255130	0.141136
C	-2.292630	0.761591	-1.869058
C	-3.303558	0.108105	-1.184756
H	3.095726	-1.986379	0.960491
H	2.464011	-3.222581	-0.127813
H	1.566216	-3.436510	2.184203
H	0.887616	-1.833525	2.099241
H	0.069907	-4.204470	0.323938
H	-0.865441	-3.545337	1.662313
H	-0.623815	-2.590167	0.206780
H	3.964243	2.123124	-0.529199
H	3.557632	1.088689	-1.903457
H	-0.325593	1.581214	-1.750659
H	4.145872	3.384048	-2.661308
H	2.461737	3.041617	-3.046484
H	2.864423	4.069873	-1.664505
H	-3.928257	-0.761257	0.678585
H	-2.429952	1.049392	-2.901553

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	1.717970
Cl2	C18	1.724944
S3	C8	1.828815
S3	P5	2.084355
S4	P5	1.908306
P5	O7	1.606995
P5	O6	1.625202
O6	C11	1.360286
O7	C12	1.433621
C8	H19	1.089953
C8	H20	1.092033
C8	C9	1.517845
C9	H22	1.091571
C9	H21	1.094005
C9	C10	1.519122
C10	H24	1.089173
C10	H25	1.090399
C10	H23	1.091479
C11	C13	1.392328
C11	C14	1.387206
C12	H27	1.093623
C12	H26	1.092574
C12	C15	1.509237
C13	C16	1.385030
C14	C17	1.384117
C14	H28	1.080380
C15	H31	1.089335
C15	H29	1.089798
C15	H30	1.089666
C16	H32	1.080590
C16	C18	1.384541
C17	H33	1.080617
C17	C18	1.384662

Total SCF energy

	Value	Units
Total Energy	-2636.99263346	Eh
Nuclear Repulsion	2159.97130677	Eh
Electronic Energy	-4796.96394023	Eh
One Electron Energy	-7931.36489798	Eh
Two Electron Energy	3134.40095776	Eh
Potential Energy	-5268.03635868	Eh
Kinetic Energy	2631.04372522	Eh
Virial Ratio	2.00226104
Dispersion correction	-0.019456944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44714	-23.00196	0.44518
y	-4.90295	4.62064	-0.28231
z	-7.31188	6.19540	-1.11648
μ [Debye]			3.13828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99263346	Eh
Final Single Point Energy	-2637.0120904
Nuclear Repulsion	2159.97130677	Eh
Dispersion correction	-0.019456944	Eh

Report data

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