Pyraclofos_CONF487_water

Title:	Pyraclofos_CONF487_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393533
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_CONF487_water
Cl	-6.871020	-0.632127	1.288011
S	3.827213	-0.816842	-0.816404
P	2.897823	0.854213	-0.039442
O	1.816507	1.349977	-1.153151
O	4.023249	1.949134	-0.237654
O	2.294619	0.672187	1.303321
N	-1.411841	0.029679	-0.851840
N	-0.998937	-0.675622	-1.907011
C	3.285263	-2.125160	0.348234
C	1.882271	-2.639061	0.091769
C	0.614177	0.699041	-1.212614
C	-2.711829	-0.144076	-0.338419
C	-0.465472	0.879441	-0.390752
C	0.236658	-0.284466	-2.138153
C	1.558023	-3.816296	1.000499
C	3.794788	3.358522	0.034904
C	-3.735001	-0.574316	-1.173640
C	-2.968756	0.119772	1.000894
C	-5.015150	-0.734117	-0.669966
C	-4.251221	-0.024824	1.502925
C	3.949896	3.678993	1.499962
C	-5.266851	-0.451387	0.663132
H	3.412925	-1.764638	1.367786
H	4.021002	-2.916207	0.191971
H	1.158509	-1.838087	0.255051
H	1.789879	-2.939508	-0.953872
H	-0.627975	1.553253	0.433631
H	0.557101	-4.196853	0.796833
H	1.595159	-3.530805	2.052844
H	2.260354	-4.638516	0.854338
H	0.813541	-0.708438	-2.945130
H	2.812709	3.656136	-0.334913
H	4.543865	3.877817	-0.559227
H	-3.546380	-0.779516	-2.217589
H	-2.176823	0.426046	1.670909
H	-5.808941	-1.066297	-1.324631
H	-4.443456	0.184184	2.546109
H	3.180708	3.204983	2.108069
H	4.928708	3.379917	1.873978
H	3.858134	4.757465	1.631450

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	1.731040
S2	P3	2.063943
S2	C9	1.833518
P3	O5	1.582632
P3	O4	1.629532
P3	O6	1.483240
O4	C11	1.368521
O5	C16	1.453567
N7	C13	1.352890
N7	C12	1.408460
N7	N8	1.334663
N8	C14	1.316482
C9	H23	1.088926
C9	C10	1.516000
C9	H24	1.091552
C10	C15	1.522107
C10	H26	1.091865
C10	H25	1.091811
C11	C14	1.402294
C11	C13	1.368811
C12	C18	1.389024
C12	C17	1.389094
C13	H27	1.077050
C14	H31	1.078776
C15	H29	1.091015
C15	H30	1.091182
C15	H28	1.090022
C16	C21	1.507699
C16	H32	1.090788
C16	H33	1.088014
C17	C19	1.384921
C17	H34	1.080516
C18	H35	1.081611
C18	C20	1.384796
C19	C22	1.385799
C19	H36	1.081219
C20	H37	1.081144
C20	C22	1.385176
C21	H39	1.089682
C21	H40	1.090326
C21	H38	1.089096

Solvation input


CPCM Dielectric	-0.03256203Eh
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	-2079.46539829	Eh
Nuclear Repulsion	2264.12838363	Eh
Electronic Energy	-4343.59378192	Eh
One Electron Energy	-7359.83054794	Eh
Two Electron Energy	3016.23676602	Eh
Potential Energy	-4152.99265207	Eh
Kinetic Energy	2073.52725378	Eh
Virial Ratio	2.00286379
Dispersion correction	-0.019315067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.86301	-24.31787	0.54514
y	-3.14211	3.87718	0.73507
z	5.77431	-5.68099	0.09332
μ [Debye]			2.33819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46539829	Eh
Final Single Point Energy	-2079.48471336
CPCM Dielectric	-0.03256203	Eh
Nuclear Repulsion	2264.12838363	Eh
Dispersion correction	-0.019315067	Eh

Report data

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