Phosmet_CONF17_gas

Title:	Phosmet_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381229
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H12NO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Phosmet_CONF17_gas
S	-1.919796	0.138549	1.637894
S	-3.617624	1.015642	-1.076762
P	-2.113549	0.031923	-0.427741
O	0.925064	-2.289367	-0.212359
O	1.092904	1.302685	2.596363
O	-2.048247	-1.540698	-0.688747
O	-0.681629	0.488639	-1.023168
N	0.716403	-0.606877	1.363092
C	2.385947	-0.360311	-0.185291
C	2.452467	0.719590	0.676391
C	1.275465	-1.241131	0.249387
C	1.376043	0.576983	1.685361
C	-0.511926	-0.999106	1.972449
C	3.251020	-0.489551	-1.250674
C	3.386514	1.720147	0.512586
C	4.193374	0.518303	-1.431983
C	4.260796	1.604807	-0.564025
C	-2.066108	-2.055084	-2.018480
C	-0.373600	1.874091	-1.119448
H	-0.763010	-2.005366	1.647373
H	-0.421608	-0.988268	3.058498
H	3.193531	-1.336750	-1.920566
H	3.431049	2.561811	1.190654
H	4.885888	0.459385	-2.261106
H	5.005247	2.371082	-0.733200
H	-1.113692	-1.878199	-2.516970
H	-2.874994	-1.608190	-2.598311
H	-2.231805	-3.125583	-1.936198
H	-0.383580	2.352733	-0.137261
H	-1.083594	2.388142	-1.767794
H	0.626965	1.944772	-1.539783

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.077440
S1	C13	1.840729
S2	P3	1.910804
P3	O7	1.616638
P3	O6	1.595470
O4	C11	1.197827
O5	C12	1.198639
O6	C18	1.425869
O7	C19	1.422543
N8	C11	1.398273
N8	C12	1.393021
N8	C13	1.426167
C9	C11	1.482552
C9	C14	1.378439
C9	C10	1.383151
C10	C12	1.482244
C10	C15	1.378546
C13	H21	1.089852
C13	H20	1.086866
C14	C16	1.391644
C14	H22	1.081576
C15	C17	1.391677
C15	H23	1.081738
C16	C17	1.392260
C16	H24	1.081893
C17	H25	1.081668
C18	H28	1.086367
C18	H26	1.089439
C18	H27	1.090970
C19	H31	1.087570
C19	H30	1.090272
C19	H29	1.092652

Total SCF energy

	Value	Units
Total Energy	-1920.00209557	Eh
Nuclear Repulsion	2015.09159237	Eh
Electronic Energy	-3935.09368794	Eh
One Electron Energy	-6648.95405057	Eh
Two Electron Energy	2713.86036263	Eh
Potential Energy	-3834.77918695	Eh
Kinetic Energy	1914.77709137	Eh
Virial Ratio	2.00272878
Dispersion correction	-0.018985971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80902	-7.68119	2.12783
y	0.30107	-0.44509	-0.14402
z	-8.78148	7.94139	-0.84009
μ [Debye]			5.82628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1920.00209557	Eh
Final Single Point Energy	-1920.02108154
Nuclear Repulsion	2015.09159237	Eh
Dispersion correction	-0.018985971	Eh

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