Pyraclofos_CONF213_water

Title:	Pyraclofos_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393566
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_CONF213_water
Cl	-6.837412	-0.429112	-1.023384
S	2.847084	0.534638	-1.494377
P	3.305738	0.420175	0.525651
O	2.006195	1.019333	1.298165
O	4.375564	1.543069	0.832962
O	3.729831	-0.917030	0.995482
N	-1.223273	-0.234460	0.815259
N	-0.771807	-1.161752	1.663388
C	2.878159	-1.230773	-1.986283
C	1.616562	-1.990257	-1.624539
C	0.821727	0.338250	1.246614
C	-2.555776	-0.283877	0.357834
C	-0.283804	0.697289	0.525754
C	0.472235	-0.834398	1.933771
C	1.652859	-3.401231	-2.193652
C	4.282616	2.929951	0.426724
C	-3.095235	0.777708	-0.359573
C	-3.342267	-1.395832	0.638515
C	-4.410186	0.730380	-0.791323
C	-4.658820	-1.441289	0.212438
C	3.706327	3.795321	1.517993
C	-5.188413	-0.377142	-0.499009
H	3.773399	-1.697868	-1.579297
H	3.003175	-1.182409	-3.069259
H	1.506976	-2.033146	-0.539297
H	0.746175	-1.454582	-2.009047
H	-0.442302	1.525621	-0.143468
H	1.735761	-3.390036	-3.281203
H	0.743249	-3.944672	-1.938241
H	2.497646	-3.968986	-1.801586
H	1.068253	-1.427994	2.609153
H	3.702778	3.020673	-0.494696
H	5.304924	3.223642	0.197380
H	-2.515587	1.660961	-0.587698
H	-2.940148	-2.231704	1.191205
H	-4.817963	1.564893	-1.344937
H	-5.261310	-2.309815	0.440468
H	3.778640	4.837517	1.205984
H	2.656745	3.579744	1.710218
H	4.264357	3.688803	2.447748

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	1.731146
S2	P3	2.074603
S2	C9	1.832925
P3	O6	1.479430
P3	O5	1.581094
P3	O4	1.626217
O4	C11	1.367295
O5	C16	1.448140
N7	C13	1.354463
N7	C12	1.409696
N7	N8	1.335296
N8	C14	1.314499
C9	H24	1.091240
C9	C10	1.516345
C9	H23	1.088701
C10	H25	1.091604
C10	C15	1.521859
C10	H26	1.091956
C11	C13	1.367753
C11	C14	1.403365
C12	C17	1.390198
C12	C18	1.390609
C13	H27	1.076621
C14	H31	1.078765
C15	H30	1.090746
C15	H28	1.090764
C15	H29	1.089933
C16	H32	1.092455
C16	H33	1.088102
C16	C21	1.507263
C17	H34	1.080819
C17	C19	1.384826
C18	H35	1.079744
C18	C20	1.384529
C19	C22	1.384807
C19	H36	1.081287
C20	C22	1.385292
C20	H37	1.081355
C21	H38	1.090299
C21	H40	1.089582
C21	H39	1.088598

Solvation input


CPCM Dielectric	-0.03688667Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2079.46447701	Eh
Nuclear Repulsion	2271.71036860	Eh
Electronic Energy	-4351.17484561	Eh
One Electron Energy	-7374.38724176	Eh
Two Electron Energy	3023.21239615	Eh
Potential Energy	-4152.98109459	Eh
Kinetic Energy	2073.51661757	Eh
Virial Ratio	2.00286849
Dispersion correction	-0.019473504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.64889	-23.93207	-0.28319
y	-0.34158	2.37455	2.03297
z	-5.65516	3.89433	-1.76083
μ [Debye]			6.87399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46447701	Eh
Final Single Point Energy	-2079.48395052
CPCM Dielectric	-0.03688667	Eh
Nuclear Repulsion	2271.7103686	Eh
Dispersion correction	-0.019473504	Eh

Report data

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