Prothiofos_CONF645_gas

Title:	Prothiofos_CONF645_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394303
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_CONF645_gas
Cl	-0.683447	-0.766070	-2.270213
Cl	-4.854947	2.164608	-0.594663
S	2.552644	-2.004690	0.985570
S	1.356806	0.532021	2.726340
P	1.307959	-0.365959	1.036801
O	-0.115734	-1.055742	0.603573
O	1.610062	0.534893	-0.253981
C	2.245064	-2.768363	-0.654553
C	2.952650	-2.102801	-1.822322
C	4.461836	-2.022160	-1.662038
C	-1.202724	-0.278305	0.332209
C	1.939363	1.931048	-0.186762
C	-1.591751	-0.070617	-0.986235
C	-1.949233	0.275983	1.360571
C	0.698221	2.791101	-0.225942
C	-2.719971	0.679463	-1.277075
C	-3.075539	1.030444	1.081650
C	-3.450473	1.229966	-0.236984
H	1.170152	-2.832707	-0.815087
H	2.609385	-3.789085	-0.517007
H	2.708162	-2.689628	-2.713200
H	2.534748	-1.110379	-1.990312
H	4.899989	-3.010097	-1.509907
H	4.924488	-1.589891	-2.548629
H	4.738738	-1.402972	-0.809369
H	2.521815	2.133200	0.714525
H	2.575955	2.115202	-1.051898
H	-1.645508	0.103667	2.383585
H	0.093098	2.579439	-1.107516
H	0.085022	2.640911	0.662595
H	0.985324	3.842891	-0.258251
H	-3.020482	0.830566	-2.303994
H	-3.656972	1.457759	1.885847

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	1.719672
Cl2	C18	1.724540
S3	C8	1.835158
S3	P5	2.058471
S4	P5	1.913974
P5	O7	1.602785
P5	O6	1.640240
O6	C11	1.363669
O7	C12	1.436038
C8	H19	1.088736
C8	H20	1.092484
C8	C9	1.518991
C9	C10	1.519815
C9	H21	1.094442
C9	H22	1.089846
C10	H25	1.089547
C10	H23	1.091394
C10	H24	1.089471
C11	C14	1.386376
C11	C13	1.390241
C12	H26	1.091986
C12	H27	1.089781
C12	C15	1.510516
C13	C16	1.385673
C14	C17	1.384042
C14	H28	1.080971
C15	H30	1.089985
C15	H29	1.090022
C15	H31	1.090749
C16	H32	1.080602
C16	C18	1.385091
C17	C18	1.385345
C17	H33	1.080461

Total SCF energy

	Value	Units
Total Energy	-2636.99136313	Eh
Nuclear Repulsion	2175.75261129	Eh
Electronic Energy	-4812.74397443	Eh
One Electron Energy	-7962.88347010	Eh
Two Electron Energy	3150.13949567	Eh
Potential Energy	-5268.04220603	Eh
Kinetic Energy	2631.05084290	Eh
Virial Ratio	2.00225785
Dispersion correction	-0.020499106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.52568	-26.35797	0.16771
y	-1.89860	1.98098	0.08238
z	-6.35433	5.29986	-1.05447
μ [Debye]			2.72200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99136313	Eh
Final Single Point Energy	-2637.01186224
Nuclear Repulsion	2175.75261129	Eh
Dispersion correction	-0.020499106	Eh

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