Prothiofos_CONF335_gas

Title:	Prothiofos_CONF335_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394380
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_CONF335_gas
Cl	-0.763692	2.658373	0.822429
Cl	-4.736352	-0.932969	0.503068
S	2.647080	-1.431120	-1.152481
S	1.779722	0.006462	1.832219
P	2.030463	0.226513	-0.053664
O	0.699509	0.751994	-0.862779
O	3.080899	1.308279	-0.564529
C	2.788383	-2.709469	0.143832
C	1.479469	-3.410952	0.456396
C	1.670743	-4.481376	1.521724
C	-0.550295	0.333336	-0.524188
C	3.087393	2.649239	-0.037776
C	-1.358462	1.146710	0.262482
C	-1.046219	-0.873860	-0.990038
C	2.527649	3.627192	-1.042847
C	-2.650457	0.761141	0.578018
C	-2.334242	-1.272760	-0.676485
C	-3.127123	-0.451636	0.108717
H	3.216840	-2.250427	1.034919
H	3.526572	-3.409332	-0.252992
H	0.751076	-2.674694	0.801143
H	1.076898	-3.855082	-0.457161
H	2.031392	-4.046537	2.454534
H	0.731728	-4.989857	1.737926
H	2.390408	-5.238759	1.206587
H	2.534285	2.688729	0.903887
H	4.130670	2.870761	0.186546
H	-0.415938	-1.497773	-1.609837
H	2.625003	4.640234	-0.651166
H	3.069966	3.579715	-1.986417
H	1.472915	3.442934	-1.237218
H	-3.273243	1.400986	1.186587
H	-2.717505	-2.213791	-1.044289

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	1.718260
Cl2	C18	1.725344
S3	P5	2.082153
S3	C8	1.826081
S4	P5	1.915163
P5	O7	1.592048
P5	O6	1.643848
O6	C11	1.360856
O7	C12	1.440724
C8	C9	1.517574
C8	H19	1.090106
C8	H20	1.091879
C9	C10	1.522274
C9	H22	1.092658
C9	H21	1.091551
C10	H25	1.091264
C10	H23	1.090544
C10	H24	1.089516
C11	C13	1.390525
C11	C14	1.385741
C12	H27	1.089871
C12	H26	1.092802
C12	C15	1.509925
C13	C16	1.384730
C14	H28	1.081976
C14	C17	1.384355
C15	H29	1.090480
C15	H30	1.089351
C15	H31	1.088207
C16	C18	1.385021
C16	H32	1.080565
C17	C18	1.385441
C17	H33	1.080606

Total SCF energy

	Value	Units
Total Energy	-2636.99270144	Eh
Nuclear Repulsion	2152.30587212	Eh
Electronic Energy	-4789.29857356	Eh
One Electron Energy	-7916.23978771	Eh
Two Electron Energy	3126.94121415	Eh
Potential Energy	-5268.04573160	Eh
Kinetic Energy	2631.05303016	Eh
Virial Ratio	2.00225753
Dispersion correction	-0.018877030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38417	-22.02740	0.35678
y	-12.90891	12.61115	-0.29776
z	-0.97863	0.59584	-0.38278
μ [Debye]			1.53031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99270144	Eh
Final Single Point Energy	-2637.01157847
Nuclear Repulsion	2152.30587212	Eh
Dispersion correction	-0.018877030	Eh

Report data

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