Pyraclofos_CONF689_water

Title:	Pyraclofos_CONF689_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393516
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_CONF689_water
Cl	-6.716354	-1.300946	-1.109276
S	2.523404	1.084411	-1.693275
P	3.011055	0.687970	0.269398
O	1.836184	1.443906	1.109304
O	4.230012	1.660092	0.553220
O	3.176794	-0.740434	0.629792
N	-1.368623	0.036270	0.996167
N	-0.898050	-0.611810	2.064891
C	2.945503	-0.490371	-2.545727
C	1.721588	-1.307960	-2.915927
C	0.648700	0.775684	1.258860
C	-2.650051	-0.263962	0.495915
C	-0.462491	0.891842	0.468144
C	0.329888	-0.174699	2.238926
C	0.958219	-1.885508	-1.737822
C	4.888214	1.669144	1.849278
C	-3.617477	-0.787785	1.344709
C	-2.939280	-0.056819	-0.847011
C	-4.869447	-1.109783	0.849607
C	-4.196024	-0.364706	-1.340569
C	6.104151	0.780006	1.837984
C	-5.152165	-0.894479	-0.489933
H	3.641637	-1.056347	-1.928993
H	3.484306	-0.178626	-3.439551
H	1.054927	-0.705022	-3.536568
H	2.078008	-2.120918	-3.554862
H	-0.664797	1.519154	-0.383465
H	0.123516	-2.493730	-2.086504
H	0.544178	-1.102470	-1.102118
H	1.594462	-2.519745	-1.119779
H	0.943700	-0.542288	3.046457
H	4.190976	1.376168	2.636425
H	5.160695	2.708629	2.022243
H	-3.402384	-0.949642	2.391055
H	-2.190834	0.324172	-1.528544
H	-5.617539	-1.520775	1.513285
H	-4.412846	-0.204025	-2.387450
H	5.838161	-0.266177	1.690261
H	6.807586	1.077200	1.060477
H	6.613123	0.863737	2.798492

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	1.730748
S2	P3	2.060838
S2	C9	1.839777
P3	O5	1.584750
P3	O4	1.630093
P3	O6	1.482461
O4	C11	1.370768
O5	C16	1.453643
N7	C13	1.353472
N7	C12	1.407995
N7	N8	1.335521
N8	C14	1.314985
C9	H23	1.088711
C9	H24	1.089227
C9	C10	1.517718
C10	C15	1.517967
C10	H26	1.093697
C10	H25	1.092322
C11	C13	1.368748
C11	C14	1.401927
C12	C18	1.389249
C12	C17	1.389516
C13	H27	1.076887
C14	H31	1.078885
C15	H30	1.090431
C15	H29	1.090274
C15	H28	1.090065
C16	C21	1.506385
C16	H33	1.088436
C16	H32	1.091593
C17	H34	1.080418
C17	C19	1.384282
C18	C20	1.384846
C18	H35	1.081579
C19	C22	1.385876
C19	H36	1.081214
C20	H37	1.081106
C20	C22	1.385080
C21	H40	1.090247
C21	H39	1.089799
C21	H38	1.089528

Solvation input


CPCM Dielectric	-0.03528829Eh
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	-2079.46369331	Eh
Nuclear Repulsion	2280.96912240	Eh
Electronic Energy	-4360.43281571	Eh
One Electron Energy	-7393.57520381	Eh
Two Electron Energy	3033.14238810	Eh
Potential Energy	-4153.00308034	Eh
Kinetic Energy	2073.53938703	Eh
Virial Ratio	2.00285710
Dispersion correction	-0.020238177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.46180	-29.70097	0.76083
y	-4.10563	5.13310	1.02748
z	-2.15450	1.23357	-0.92093
μ [Debye]			4.00499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46369331	Eh
Final Single Point Energy	-2079.48393149
CPCM Dielectric	-0.03528829	Eh
Nuclear Repulsion	2280.9691224	Eh
Dispersion correction	-0.020238177	Eh

Report data

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