Pyraclofos_CONF415_water

Title:	Pyraclofos_CONF415_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393540
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_CONF415_water
Cl	-6.906411	-0.398000	1.193541
S	4.128742	-0.906176	-0.334955
P	2.930046	0.654983	0.283988
O	1.970283	1.083872	-0.963209
O	3.982728	1.836499	0.242146
O	2.159757	0.403353	1.525038
N	-1.368414	0.035756	-0.806864
N	-0.986450	-0.638185	-1.894223
C	3.385943	-2.308187	0.586155
C	2.065964	-2.808847	0.033210
C	0.719141	0.546974	-1.080895
C	-2.687178	-0.075012	-0.326250
C	-0.364889	0.774187	-0.276813
C	0.282754	-0.341986	-2.074260
C	2.147156	-3.296635	-1.402010
C	3.594722	3.222576	0.447379
C	-2.983029	0.268640	0.987562
C	-3.695257	-0.530892	-1.167546
C	-4.282875	0.174749	1.454698
C	-4.993267	-0.638100	-0.697552
C	3.628337	3.592826	1.907908
C	-5.281792	-0.278411	0.608952
H	3.310083	-2.026591	1.634580
H	4.152241	-3.082142	0.514879
H	1.750241	-3.630209	0.681952
H	1.300650	-2.035730	0.132147
H	-0.486842	1.412480	0.581671
H	2.871305	-4.107350	-1.501291
H	2.446878	-2.500052	-2.083874
H	1.180903	-3.670679	-1.740033
H	0.841320	-0.758603	-2.897730
H	2.609314	3.406987	0.017535
H	4.317408	3.802796	-0.122518
H	-2.211583	0.598000	1.669840
H	-3.477895	-0.801101	-2.190663
H	-4.502493	0.444864	2.478323
H	-5.772259	-0.993632	-1.357763
H	4.611873	3.418927	2.343466
H	3.404019	4.655347	2.004593
H	2.885662	3.042843	2.484670

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	1.730732
S2	P3	2.063293
S2	C9	1.834620
P3	O5	1.582994
P3	O4	1.631132
P3	O6	1.482183
O4	C11	1.366553
O5	C16	1.453918
N7	C13	1.353993
N7	C12	1.407977
N7	N8	1.335081
N8	C14	1.315685
C9	C10	1.516164
C9	H24	1.091467
C9	H23	1.088231
C10	H25	1.093244
C10	C15	1.518020
C10	H26	1.092339
C11	C13	1.368684
C11	C14	1.402661
C12	C17	1.389866
C12	C18	1.389902
C13	H27	1.076701
C14	H31	1.078735
C15	H28	1.091562
C15	H29	1.090558
C15	H30	1.089868
C16	C21	1.507103
C16	H32	1.090781
C16	H33	1.087986
C17	H34	1.081254
C17	C19	1.384424
C18	C20	1.384636
C18	H35	1.080290
C19	C22	1.385090
C19	H36	1.081204
C20	C22	1.385487
C20	H37	1.081254
C21	H38	1.089631
C21	H39	1.090237
C21	H40	1.089358

Solvation input


CPCM Dielectric	-0.03253838Eh
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	-2079.46484412	Eh
Nuclear Repulsion	2271.72873777	Eh
Electronic Energy	-4351.19358189	Eh
One Electron Energy	-7374.92418325	Eh
Two Electron Energy	3023.73060136	Eh
Potential Energy	-4152.99746248	Eh
Kinetic Energy	2073.53261835	Eh
Virial Ratio	2.00286093
Dispersion correction	-0.019914653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.97410	-24.36320	0.61090
y	-2.57210	3.28157	0.70946
z	0.39013	-0.32049	0.06964
μ [Debye]			2.38629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46484412	Eh
Final Single Point Energy	-2079.48475878
CPCM Dielectric	-0.03253838	Eh
Nuclear Repulsion	2271.72873777	Eh
Dispersion correction	-0.019914653	Eh

Report data

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