Azamethiphos_CONF63_octanol

Title:	Azamethiphos_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387585
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF63_octanol
Cl	-4.817288	0.054155	-2.076299
S	1.285157	1.653202	1.337666
P	2.782594	0.569510	0.382312
O	-0.747353	-2.301344	0.051078
O	1.934584	-0.249979	-0.698981
O	3.591092	1.695318	-0.397384
O	1.048689	-2.481885	1.397854
O	3.661293	-0.242993	1.247129
N	-0.283742	-0.581642	1.362062
N	-2.068440	0.876857	0.643419
C	-1.391333	-0.236041	0.617407
C	0.445988	0.288570	2.226681
C	-1.664702	-1.330140	-0.189558
C	0.124533	-1.839470	0.994591
C	-2.721273	-1.309417	-1.054517
C	-3.454068	-0.118146	-1.032868
C	-3.109819	0.929023	-0.191955
C	2.583854	-1.264852	-1.484386
C	3.002380	2.558013	-1.379864
H	-0.232336	0.779402	2.922559
H	1.165854	-0.287698	2.802771
H	-2.970874	-2.137898	-1.703222
H	-3.689693	1.843025	-0.190353
H	1.818655	-1.701822	-2.120210
H	3.013333	-2.041658	-0.853219
H	3.364663	-0.834304	-2.112528
H	2.321221	2.022783	-2.041275
H	3.819296	2.965667	-1.970307
H	2.470842	3.381313	-0.901633

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	C16	1.725342
S2	P3	2.080723
S2	C12	1.832150
P3	O6	1.590295
P3	O5	1.599962
P3	O8	1.476544
O4	C14	1.365185
O4	C13	1.357451
O5	C18	1.438186
O6	C19	1.433908
O7	C14	1.195568
N9	C14	1.372536
N9	C11	1.378662
N9	C12	1.427354
N10	C17	1.336054
N10	C11	1.302955
C11	C13	1.386714
C12	H20	1.088708
C12	H21	1.087277
C13	C15	1.365623
C15	C16	1.398779
C15	H22	1.081434
C16	C17	1.386436
C17	H23	1.082431
C18	H25	1.089152
C18	H26	1.090686
C18	H24	1.086621
C19	H29	1.090440
C19	H28	1.087270
C19	H27	1.089914

Solvation input


CPCM Dielectric	-0.03874930Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60698987	Eh
Nuclear Repulsion	2000.76485485	Eh
Electronic Energy	-4035.37184472	Eh
One Electron Energy	-6779.20837774	Eh
Two Electron Energy	2743.83653302	Eh
Potential Energy	-4063.77006026	Eh
Kinetic Energy	2029.16307039	Eh
Virial Ratio	2.00268284
Dispersion correction	-0.015675958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.19174	-16.12198	-1.93024
y	3.16059	-2.11265	1.04794
z	-3.58080	1.65478	-1.92602
μ [Debye]			7.42516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60698987	Eh
Final Single Point Energy	-2034.62266583
CPCM Dielectric	-0.0387493	Eh
Nuclear Repulsion	2000.76485485	Eh
Dispersion correction	-0.015675958	Eh

Report data

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