Pyraclofos_CONF5_gas

Title:	Pyraclofos_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393705
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_CONF5_gas
Cl	-6.883841	0.917144	-0.476213
S	2.537449	-0.042994	-1.597152
P	3.020849	0.455367	0.359992
O	2.111442	-0.445982	1.343229
O	2.300306	1.874823	0.525066
O	4.448217	0.346044	0.690916
N	-1.343440	-0.666226	0.793218
N	-1.078767	-1.931534	1.104184
C	3.884147	-1.236260	-1.939904
C	3.732532	-2.572800	-1.234013
C	0.795898	-0.716786	1.153286
C	-2.659457	-0.280751	0.487683
C	-0.235991	0.119074	0.816227
C	0.214223	-1.984645	1.321235
C	2.456933	-3.319903	-1.587522
C	2.906061	3.054438	-0.030172
C	-3.723193	-1.044779	0.952888
C	-2.905131	0.850201	-0.280205
C	-5.021554	-0.676667	0.652358
C	-4.206028	1.225815	-0.570015
C	3.896223	3.678598	0.926031
C	-5.261408	0.459882	-0.104407
H	4.829434	-0.758412	-1.689727
H	3.849587	-1.362827	-3.023681
H	4.602264	-3.177160	-1.508008
H	3.805190	-2.426320	-0.154368
H	-0.262978	1.179137	0.637184
H	2.425629	-4.289777	-1.092005
H	2.385952	-3.497424	-2.661894
H	1.568134	-2.765853	-1.285096
H	0.696674	-2.910003	1.593312
H	2.079288	3.734258	-0.235723
H	3.378638	2.819892	-0.988604
H	-3.530812	-1.928587	1.543411
H	-2.089855	1.435045	-0.684250
H	-5.847366	-1.272915	1.014120
H	-4.392865	2.104196	-1.171586
H	4.286981	4.599265	0.491931
H	3.424283	3.930317	1.874766
H	4.734605	3.012864	1.120711

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	1.726157
S2	P3	2.076644
S2	C9	1.831654
P3	O4	1.614375
P3	O5	1.600402
P3	O6	1.469300
O4	C11	1.356491
O5	C16	1.437609
N7	C12	1.404935
N7	N8	1.329570
N7	C13	1.357818
N8	C14	1.312157
C9	H23	1.088345
C9	H24	1.091690
C9	C10	1.519081
C10	C15	1.519962
C10	H26	1.091956
C10	H25	1.093964
C11	C14	1.404998
C11	C13	1.370060
C12	C18	1.388906
C12	C17	1.389852
C13	H27	1.075415
C14	H31	1.078458
C15	H28	1.089575
C15	H29	1.091250
C15	H30	1.090136
C16	H33	1.094044
C16	C21	1.511397
C16	H32	1.089936
C17	C19	1.382594
C17	H34	1.080206
C18	C20	1.384705
C18	H35	1.081651
C19	H36	1.080902
C19	C22	1.386350
C20	H37	1.080902
C20	C22	1.384656
C21	H39	1.089123
C21	H40	1.088111
C21	H38	1.090304

Total SCF energy

	Value	Units
Total Energy	-2079.45086198	Eh
Nuclear Repulsion	2276.48155274	Eh
Electronic Energy	-4355.93241471	Eh
One Electron Energy	-7383.34042899	Eh
Two Electron Energy	3027.40801427	Eh
Potential Energy	-4153.03032401	Eh
Kinetic Energy	2073.57946204	Eh
Virial Ratio	2.00283153
Dispersion correction	-0.019477063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.27953	-31.18072	0.09881
y	-3.35804	3.98249	0.62444
z	-5.87381	5.08709	-0.78672
μ [Debye]			2.56535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.45086198	Eh
Final Single Point Energy	-2079.47033904
Nuclear Repulsion	2276.48155274	Eh
Dispersion correction	-0.019477063	Eh

Report data

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