Prothiofos_CONF253_gas

Title:	Prothiofos_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394405
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_CONF253_gas
Cl	-1.611314	-2.058745	-0.723441
Cl	-5.345236	1.490683	0.789005
S	2.744033	-0.795069	-1.075666
S	0.910570	-0.248535	1.783871
P	1.348928	0.287094	-0.002532
O	0.087713	0.303063	-1.041000
O	1.902311	1.779242	-0.198573
C	2.256264	-2.519504	-0.680462
C	3.412722	-3.293811	-0.068485
C	3.820430	-2.797257	1.308151
C	-1.166943	0.593890	-0.590529
C	2.640117	2.453198	0.831044
C	-2.081302	-0.436426	-0.407642
C	-1.550870	1.900046	-0.336282
C	4.040392	1.908769	0.997259
C	-3.372603	-0.165052	0.013616
C	-2.836922	2.184320	0.087816
C	-3.738672	1.147142	0.262154
H	1.922345	-2.969053	-1.614512
H	1.405569	-2.496543	0.001885
H	3.098829	-4.339888	-0.005247
H	4.269646	-3.278513	-0.746712
H	4.162899	-1.763043	1.272042
H	2.985444	-2.838139	2.007456
H	4.631005	-3.402260	1.713461
H	2.662957	3.495585	0.515159
H	2.087431	2.393351	1.771269
H	-0.837504	2.699324	-0.484284
H	4.031497	0.890110	1.384497
H	4.587415	1.916159	0.055145
H	4.584850	2.528905	1.709810
H	-4.077858	-0.971550	0.154167
H	-3.133571	3.204500	0.284507

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	1.718295
Cl2	C18	1.725294
S3	C8	1.835151
S3	P5	2.066159
S4	P5	1.915801
P5	O6	1.633810
P5	O7	1.603487
O6	C11	1.364429
O7	C12	1.434812
C8	H19	1.089057
C8	C9	1.520349
C8	H20	1.090783
C9	H22	1.092952
C9	H21	1.093986
C9	C10	1.519183
C10	H23	1.090040
C10	H25	1.089650
C10	H24	1.089908
C11	C14	1.384949
C11	C13	1.389623
C12	C15	1.511556
C12	H26	1.089438
C12	H27	1.092276
C13	C16	1.385121
C14	C17	1.383691
C14	H28	1.081499
C15	H29	1.089816
C15	H31	1.090290
C15	H30	1.089435
C16	H32	1.080545
C16	C18	1.384785
C17	C18	1.385383
C17	H33	1.080488

Total SCF energy

	Value	Units
Total Energy	-2636.99109941	Eh
Nuclear Repulsion	2140.82276824	Eh
Electronic Energy	-4777.81386766	Eh
One Electron Energy	-7893.43106785	Eh
Two Electron Energy	3115.61720019	Eh
Potential Energy	-5268.05323539	Eh
Kinetic Energy	2631.06213597	Eh
Virial Ratio	2.00225345
Dispersion correction	-0.018625949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.62000	-37.76646	0.85354
y	-3.91840	4.22070	0.30230
z	6.48225	-6.58097	-0.09872
μ [Debye]			2.31522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99109941	Eh
Final Single Point Energy	-2637.00972536
Nuclear Repulsion	2140.82276824	Eh
Dispersion correction	-0.018625949	Eh

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