Pyraclofos_CONF202_gas

Title:	Pyraclofos_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393740
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Pyraclofos_CONF202_gas
Cl	-6.540317	-2.119705	0.564437
S	3.406937	-0.092824	-0.945847
P	2.727415	1.258781	0.481753
O	1.624587	2.166348	-0.288810
O	3.846363	2.385335	0.555554
O	2.284671	0.635483	1.742330
N	-1.447064	0.552381	-0.746611
N	-1.074590	0.661724	-2.020847
C	2.854274	-1.688028	-0.241256
C	1.397957	-2.019360	-0.507869
C	0.478053	1.548937	-0.684136
C	-2.659334	-0.081133	-0.424716
C	-0.536424	1.080235	0.107531
C	0.094231	1.259109	-2.003950
C	1.050014	-3.419829	-0.021791
C	4.856902	2.361993	1.572030
C	-2.847383	-0.649114	0.828513
C	-3.671657	-0.148542	-1.374315
C	-4.046322	-1.268644	1.138231
C	-4.863694	-0.778898	-1.069199
C	5.908422	1.300022	1.335791
C	-5.050317	-1.334240	0.187032
H	3.075197	-1.692724	0.825447
H	3.511517	-2.419420	-0.716309
H	0.766157	-1.289298	-0.001058
H	1.186782	-1.925787	-1.574776
H	-0.664495	1.109123	1.175703
H	1.232634	-3.527233	1.048393
H	1.638253	-4.181817	-0.535716
H	-0.001799	-3.641900	-0.200270
H	0.628151	1.462871	-2.918169
H	4.391013	2.235371	2.551300
H	5.302532	3.355345	1.540820
H	-2.057685	-0.638688	1.567856
H	-3.520268	0.285805	-2.351510
H	-4.188298	-1.711765	2.113740
H	-5.649979	-0.832068	-1.809059
H	6.342897	1.382043	0.340579
H	6.709128	1.420761	2.065865
H	5.506806	0.293910	1.449943

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	C22	1.726120
S2	C9	1.829361
S2	P3	2.080055
P3	O6	1.474306
P3	O5	1.589533
P3	O4	1.622860
O4	C11	1.360889
O5	C16	1.433512
N7	C13	1.355527
N7	C12	1.405189
N7	N8	1.332055
N8	C14	1.312744
C9	C10	1.517143
C9	H23	1.089350
C9	H24	1.092052
C10	C15	1.522711
C10	H26	1.091623
C10	H25	1.090422
C11	C13	1.369519
C11	C14	1.404717
C12	C18	1.389633
C12	C17	1.388722
C13	H27	1.076210
C14	H31	1.078140
C15	H28	1.090953
C15	H29	1.091224
C15	H30	1.089716
C16	C21	1.513039
C16	H33	1.089178
C16	H32	1.091813
C17	H34	1.081832
C17	C19	1.384629
C18	H35	1.080040
C18	C20	1.382533
C19	H36	1.080801
C19	C22	1.384590
C20	H37	1.080955
C20	C22	1.386127
C21	H39	1.090283
C21	H38	1.089010
C21	H40	1.089306

Total SCF energy

	Value	Units
Total Energy	-2079.45117274	Eh
Nuclear Repulsion	2290.52050866	Eh
Electronic Energy	-4369.97168140	Eh
One Electron Energy	-7411.69569709	Eh
Two Electron Energy	3041.72401569	Eh
Potential Energy	-4153.04817719	Eh
Kinetic Energy	2073.59700446	Eh
Virial Ratio	2.00282319
Dispersion correction	-0.020536745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.44231	-28.54720	0.89511
y	-8.04901	7.80382	-0.24520
z	3.60410	-3.33108	0.27302
μ [Debye]			2.45896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45117274	Eh
Final Single Point Energy	-2079.47170948
Nuclear Repulsion	2290.52050866	Eh
Dispersion correction	-0.020536745	Eh

Report data

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