Pyraclofos_CONF471_water

Title:	Pyraclofos_CONF471_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393536
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_CONF471_water
Cl	-6.824263	-0.876293	1.277716
S	3.710506	-0.805776	-0.878741
P	2.872391	0.879612	-0.033040
O	1.799607	1.454881	-1.120169
O	4.039400	1.933929	-0.211684
O	2.285120	0.690473	1.314702
N	-1.432211	0.124618	-0.898176
N	-1.028039	-0.496578	-2.009115
C	3.186773	-2.114248	0.291458
C	1.741794	-2.547228	0.136691
C	0.593584	0.815562	-1.220706
C	-2.720070	-0.109587	-0.379785
C	-0.479542	0.932443	-0.378698
C	0.206153	-0.091209	-2.217935
C	1.438673	-3.741975	1.029300
C	3.882492	3.326007	0.175261
C	-3.749652	-0.492117	-1.230389
C	-2.957124	0.036273	0.981202
C	-5.013576	-0.732737	-0.718828
C	-4.224084	-0.189238	1.492495
C	4.242933	3.538973	1.623158
C	-5.243788	-0.577252	0.638966
H	3.414143	-1.792435	1.306714
H	3.863059	-2.938212	0.056375
H	1.077415	-1.718879	0.390040
H	1.546239	-2.801612	-0.906939
H	-0.632312	1.539687	0.497701
H	0.398408	-4.050109	0.924508
H	1.609461	-3.507624	2.081050
H	2.064697	-4.598073	0.773367
H	0.776154	-0.448652	-3.061248
H	2.866763	3.665842	-0.033871
H	4.555279	3.873995	-0.481248
H	-3.575490	-0.600918	-2.291217
H	-2.159651	0.307993	1.659473
H	-5.812114	-1.031210	-1.383813
H	-4.401173	-0.075910	2.552988
H	4.222090	4.608004	1.836001
H	3.538314	3.052267	2.296189
H	5.246678	3.175507	1.841988

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	1.730702
S2	P3	2.063536
S2	C9	1.831874
P3	O5	1.582848
P3	O4	1.632069
P3	O6	1.482251
O4	C11	1.368696
O5	C16	1.453351
N7	C13	1.352781
N7	C12	1.407893
N7	N8	1.335449
N8	C14	1.315735
C9	H23	1.089039
C9	C10	1.516374
C9	H24	1.091578
C10	C15	1.521859
C10	H26	1.091841
C10	H25	1.091672
C11	C13	1.369028
C11	C14	1.402427
C12	C18	1.389156
C12	C17	1.389207
C13	H27	1.077107
C14	H31	1.078816
C15	H29	1.090994
C15	H30	1.091014
C15	H28	1.089990
C16	C21	1.507209
C16	H32	1.091297
C16	H33	1.088089
C17	C19	1.384593
C17	H34	1.080521
C18	C20	1.384725
C18	H35	1.081594
C19	C22	1.385921
C19	H36	1.081182
C20	H37	1.081133
C20	C22	1.385230
C21	H40	1.089724
C21	H38	1.090213
C21	H39	1.089193

Solvation input


CPCM Dielectric	-0.03228855Eh
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	-2079.46551910	Eh
Nuclear Repulsion	2266.36410298	Eh
Electronic Energy	-4345.82962209	Eh
One Electron Energy	-7364.31565087	Eh
Two Electron Energy	3018.48602879	Eh
Potential Energy	-4152.99771099	Eh
Kinetic Energy	2073.53219188	Eh
Virial Ratio	2.00286146
Dispersion correction	-0.019373489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.21999	-24.62948	0.59051
y	-2.81066	3.47720	0.66654
z	6.45734	-6.25743	0.19991
μ [Debye]			2.31979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.4655191	Eh
Final Single Point Energy	-2079.48489259
CPCM Dielectric	-0.03228855	Eh
Nuclear Repulsion	2266.36410298	Eh
Dispersion correction	-0.019373489	Eh

Report data

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