Pyraclofos_CONF506_water

Title:	Pyraclofos_CONF506_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393528
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_CONF506_water
Cl	-7.271330	1.275221	0.088010
S	2.926759	-1.123500	-1.241649
P	2.833387	0.003741	0.491443
O	1.690055	-0.642581	1.437295
O	2.100789	1.341944	0.050791
O	4.091983	0.098379	1.262318
N	-1.698942	-0.631309	0.559350
N	-1.388616	-1.872447	0.174443
C	4.505795	-2.046066	-1.036173
C	5.616829	-1.496708	-1.912724
C	0.412376	-0.848690	0.992867
C	-3.022862	-0.164675	0.437191
C	-0.630493	0.033387	1.060525
C	-0.108162	-2.022668	0.427978
C	6.066792	-0.087609	-1.567353
C	2.633329	2.265621	-0.925517
C	-3.396505	1.052089	0.996685
C	-3.965204	-0.931225	-0.239709
C	-4.702163	1.498635	0.882966
C	-5.272322	-0.488185	-0.348332
C	3.765471	3.095930	-0.374743
C	-5.635787	0.724431	0.214441
H	4.265823	-3.072362	-1.312464
H	4.783064	-2.049654	0.016965
H	6.459402	-2.186145	-1.808265
H	5.312056	-1.546206	-2.960640
H	-0.667856	1.047049	1.421520
H	6.895014	0.214836	-2.208344
H	6.406224	-0.016212	-0.533185
H	5.265948	0.640089	-1.710430
H	0.398027	-2.950589	0.212861
H	1.787971	2.893157	-1.200344
H	2.942092	1.715598	-1.816853
H	-2.690913	1.668154	1.536330
H	-3.688999	-1.876450	-0.683020
H	-4.981447	2.445065	1.324948
H	-5.998136	-1.093523	-0.873857
H	4.049744	3.835661	-1.122871
H	3.467548	3.630312	0.526988
H	4.648015	2.497482	-0.151817

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	1.730421
S2	P3	2.069541
S2	C9	1.840300
P3	O5	1.587974
P3	O6	1.478942
P3	O4	1.618510
O4	C11	1.368379
O5	C16	1.445668
N7	C12	1.409054
N7	N8	1.335994
N7	C13	1.354467
N8	C14	1.313929
C9	H23	1.089590
C9	H24	1.089032
C9	C10	1.518069
C10	C15	1.518982
C10	H26	1.092458
C10	H25	1.093693
C11	C14	1.402955
C11	C13	1.367557
C12	C17	1.390380
C12	C18	1.390612
C13	H27	1.076673
C14	H31	1.078675
C15	H29	1.090786
C15	H30	1.091497
C15	H28	1.090089
C16	C21	1.508148
C16	H33	1.091943
C16	H32	1.088100
C17	H34	1.081024
C17	C19	1.384586
C18	H35	1.079937
C18	C20	1.384428
C19	C22	1.384908
C19	H36	1.081239
C20	H37	1.081396
C20	C22	1.385373
C21	H39	1.089698
C21	H40	1.089367
C21	H38	1.089820

Solvation input


CPCM Dielectric	-0.03615412Eh
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	-2079.46316722	Eh
Nuclear Repulsion	2239.98326465	Eh
Electronic Energy	-4319.44643186	Eh
One Electron Energy	-7311.17398224	Eh
Two Electron Energy	2991.72755037	Eh
Potential Energy	-4152.98836785	Eh
Kinetic Energy	2073.52520063	Eh
Virial Ratio	2.00286371
Dispersion correction	-0.019019325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.47422	-43.00496	0.46926
y	3.75919	-2.99091	0.76828
z	-11.30762	9.75582	-1.55179
μ [Debye]			4.56005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46316722	Eh
Final Single Point Energy	-2079.48218654
CPCM Dielectric	-0.03615412	Eh
Nuclear Repulsion	2239.98326465	Eh
Dispersion correction	-0.019019325	Eh

Report data

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