Pyraclofos_CONF288_water

Title:	Pyraclofos_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393554
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_CONF288_water
Cl	-7.158144	1.121745	0.160263
S	3.002634	-0.523889	-1.583354
P	2.947234	0.330232	0.300875
O	1.907664	-0.510005	1.213819
O	2.104254	1.658952	0.083649
O	4.251704	0.417092	0.993117
N	-1.510178	-0.600240	0.442625
N	-1.159416	-1.807394	-0.009377
C	4.675255	-1.281908	-1.639269
C	4.706472	-2.747169	-1.252000
C	0.621881	-0.746066	0.805550
C	-2.854161	-0.180383	0.369273
C	-0.456100	0.085176	0.946217
C	0.133520	-1.913448	0.200506
C	4.353542	-3.032290	0.196556
C	2.586474	2.772277	-0.703688
C	-3.800818	-0.995056	-0.242724
C	-3.242978	1.040618	0.909124
C	-5.124565	-0.594328	-0.308449
C	-4.565969	1.443238	0.841033
C	3.480314	3.680212	0.101727
C	-5.502555	0.622538	0.235155
H	5.348064	-0.682325	-1.028626
H	4.980567	-1.153204	-2.677507
H	4.052261	-3.314848	-1.916945
H	5.723648	-3.094254	-1.454508
H	-0.526722	1.075668	1.361254
H	4.982057	-2.463286	0.882724
H	4.492055	-4.089765	0.421780
H	3.312007	-2.793547	0.415250
H	0.671507	-2.807182	-0.074760
H	1.688955	3.294204	-1.030037
H	3.097385	2.400874	-1.594801
H	-3.516309	-1.945017	-0.669829
H	-2.535096	1.698053	1.393594
H	-5.851965	-1.236978	-0.785183
H	-4.854903	2.394100	1.266836
H	2.978236	4.040591	0.999284
H	4.408607	3.189279	0.391452
H	3.739422	4.547144	-0.506560

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	1.730835
S2	P3	2.069519
S2	C9	1.837221
P3	O5	1.588490
P3	O6	1.479319
P3	O4	1.618694
O4	C11	1.369542
O5	C16	1.446350
N7	C12	1.409947
N7	N8	1.335874
N7	C13	1.354430
N8	C14	1.314147
C9	H23	1.088603
C9	C10	1.515896
C9	H24	1.089825
C10	C15	1.517949
C10	H25	1.091972
C10	H26	1.093675
C11	C14	1.402624
C11	C13	1.368500
C12	C18	1.390490
C12	C17	1.390824
C13	H27	1.076252
C14	H31	1.078871
C15	H29	1.090030
C15	H30	1.090697
C15	H28	1.090698
C16	C21	1.507312
C16	H33	1.092269
C16	H32	1.088325
C17	H34	1.079718
C17	C19	1.384633
C18	H35	1.080754
C18	C20	1.384574
C19	H36	1.081381
C19	C22	1.385332
C20	C22	1.384857
C20	H37	1.081170
C21	H38	1.089754
C21	H39	1.089350
C21	H40	1.090285

Solvation input


CPCM Dielectric	-0.03527855Eh
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	-2079.46396406	Eh
Nuclear Repulsion	2253.04006302	Eh
Electronic Energy	-4332.50402708	Eh
One Electron Energy	-7337.30713383	Eh
Two Electron Energy	3004.80310675	Eh
Potential Energy	-4152.98869610	Eh
Kinetic Energy	2073.52473203	Eh
Virial Ratio	2.00286432
Dispersion correction	-0.018955792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.14961	-36.84563	0.30398
y	-2.71515	3.65519	0.94004
z	-5.04193	3.68288	-1.35905
μ [Debye]			4.27074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.46396406	Eh
Final Single Point Energy	-2079.48291985
CPCM Dielectric	-0.03527855	Eh
Nuclear Repulsion	2253.04006302	Eh
Dispersion correction	-0.018955792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License