Prothiofos_CONF568_gas

Title:	Prothiofos_CONF568_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394322
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_CONF568_gas
Cl	-0.636698	1.506876	-2.488547
Cl	-5.034141	2.278475	0.486716
S	2.543951	-1.578852	-1.053405
S	1.054355	-1.183430	2.005198
P	1.197798	-0.607701	0.177073
O	-0.176350	-0.769285	-0.700618
O	1.588914	0.917346	-0.075958
C	2.413866	-3.296607	-0.417355
C	3.487189	-3.632343	0.602759
C	4.899333	-3.562959	0.044889
C	-1.294340	-0.051168	-0.388750
C	1.813429	1.870811	0.974205
C	-1.637416	1.047507	-1.171255
C	-2.113816	-0.421324	0.666668
C	0.529237	2.547417	1.391386
C	-2.791424	1.766497	-0.903415
C	-3.266250	0.293817	0.945078
C	-3.595844	1.384784	0.157209
H	2.498180	-3.925129	-1.305315
H	1.415109	-3.446820	-0.009052
H	3.379178	-2.971362	1.463909
H	3.283506	-4.644501	0.965358
H	5.147224	-2.555304	-0.291283
H	5.630685	-3.843914	0.802318
H	5.027881	-4.238463	-0.803099
H	2.289069	1.381168	1.826276
H	2.519143	2.588052	0.557026
H	-1.844821	-1.277859	1.268957
H	-0.161610	1.841623	1.852575
H	0.750312	3.323461	2.125091
H	0.033573	3.017518	0.542686
H	-3.054912	2.614761	-1.519063
H	-3.902542	0.001074	1.767980

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	1.716891
Cl2	C18	1.725096
S3	P5	2.066238
S3	C8	1.836345
S4	P5	1.921999
P5	O7	1.594605
P5	O6	1.638516
O6	C11	1.364865
O7	C12	1.436087
C8	H19	1.091156
C8	H20	1.089399
C8	C9	1.518346
C9	H21	1.090936
C9	C10	1.519929
C9	H22	1.094271
C10	H24	1.089729
C10	H25	1.091748
C10	H23	1.090793
C11	C14	1.386529
C11	C13	1.391798
C12	H26	1.091791
C12	H27	1.089268
C12	C15	1.510293
C13	C16	1.385792
C14	C17	1.384573
C14	H28	1.081093
C15	H31	1.089481
C15	H30	1.090615
C15	H29	1.090005
C16	H32	1.080741
C16	C18	1.384818
C17	H33	1.080617
C17	C18	1.385489

Total SCF energy

	Value	Units
Total Energy	-2636.99058431	Eh
Nuclear Repulsion	2138.51239168	Eh
Electronic Energy	-4775.50297599	Eh
One Electron Energy	-7888.70653631	Eh
Two Electron Energy	3113.20356032	Eh
Potential Energy	-5268.04085301	Eh
Kinetic Energy	2631.05026870	Eh
Virial Ratio	2.00225777
Dispersion correction	-0.018739581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.69661	-28.31704	0.37957
y	-15.60731	15.46486	-0.14245
z	11.62449	-11.38300	0.24148
μ [Debye]			1.19945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99058431	Eh
Final Single Point Energy	-2637.00932389
Nuclear Repulsion	2138.51239168	Eh
Dispersion correction	-0.018739581	Eh

Report data

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