Parathion_CONF127_gas

Title:	Parathion_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381714
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H14NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Parathion_CONF127_gas
S	-1.753422	1.249781	-1.851114
P	-1.775390	-0.032038	-0.445377
O	-0.551496	-1.101515	-0.368488
O	-1.707138	0.533343	1.052483
O	-3.006493	-1.030004	-0.508237
O	5.376593	0.749768	-0.729846
O	5.217861	0.414901	1.377789
N	4.763889	0.434692	0.260252
C	0.743897	-0.689927	-0.217675
C	-2.269601	1.801212	1.411940
C	-3.210812	-2.108184	0.416495
C	1.472569	-0.278732	-1.324284
C	1.317581	-0.723429	1.045095
C	3.367010	0.046396	0.094416
C	2.796461	0.089199	-1.167824
C	2.640674	-0.357121	1.204207
C	-3.780702	1.766533	1.455369
C	-4.688085	-2.412985	0.465196
H	-1.855482	2.024416	2.394476
H	-1.918421	2.564173	0.713760
H	-2.643042	-2.974436	0.072306
H	-2.843945	-1.839968	1.410247
H	1.005879	-0.249680	-2.298655
H	0.730328	-1.041629	1.895030
H	3.374981	0.409513	-2.021459
H	3.099043	-0.382932	2.181495
H	-4.156271	2.719323	1.828982
H	-4.207420	1.611569	0.464428
H	-4.143137	0.981810	2.119672
H	-5.256492	-1.561683	0.838196
H	-5.071219	-2.676206	-0.519728
H	-4.866127	-3.256467	1.132040

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	P2	1.902535
P2	O5	1.586033
P2	O4	1.602466
P2	O3	1.627148
O3	C9	1.367550
O4	C10	1.432852
O5	C11	1.435043
O6	N8	1.206223
O7	N8	1.206388
N8	C14	1.459297
C9	C13	1.387380
C9	C12	1.387310
C10	C17	1.512123
C10	H20	1.092196
C10	H19	1.089354
C11	C18	1.509176
C11	H21	1.091431
C11	H22	1.092737
C12	H23	1.080760
C12	C15	1.382947
C13	C16	1.382054
C13	H24	1.080975
C14	C15	1.385860
C14	C16	1.386372
C15	H25	1.079805
C16	H26	1.079750
C17	H29	1.090160
C17	H27	1.090159
C17	H28	1.089984
C18	H32	1.089882
C18	H30	1.089463
C18	H31	1.089106

Total SCF energy

	Value	Units
Total Energy	-1560.03083440	Eh
Nuclear Repulsion	1669.90811977	Eh
Electronic Energy	-3229.93895417	Eh
One Electron Energy	-5461.79668659	Eh
Two Electron Energy	2231.85773241	Eh
Potential Energy	-3115.32852846	Eh
Kinetic Energy	1555.29769405	Eh
Virial Ratio	2.00304324
Dispersion correction	-0.014858897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.91329	22.78169	-2.13161
y	-3.46059	2.66448	-0.79610
z	10.27227	-9.07201	1.20026
μ [Debye]			6.53897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.0308344	Eh
Final Single Point Energy	-1560.0456933
Nuclear Repulsion	1669.90811977	Eh
Dispersion correction	-0.014858897	Eh

Report data

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