pyrazophos_CONF248_octanol

Title:	pyrazophos_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397700
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF248_octanol
S	3.486792	-0.483936	-1.814879
P	3.287372	0.207142	-0.039453
O	2.102844	-0.455877	0.863148
O	2.919358	1.743483	0.116226
O	4.507431	0.032518	0.958878
O	-4.812526	1.388961	0.676831
O	-5.832998	-0.194414	-0.520614
N	-1.198555	-0.217883	0.276967
N	-1.994301	-1.903313	-1.186671
N	-0.083563	0.231979	0.856966
C	-0.984543	-1.323269	-0.529892
C	-3.471158	-0.280949	-0.229860
C	-2.422097	0.298645	0.432081
C	-3.204373	-1.425811	-1.061852
C	0.837930	-0.597109	0.414409
C	0.366179	-1.589091	-0.448726
C	-4.262355	-2.139655	-1.837973
C	-4.828863	0.285115	-0.054774
C	3.417025	2.751845	-0.787473
C	5.363069	-1.128045	0.960172
C	-6.060488	2.029625	0.990266
C	4.896741	2.999069	-0.624520
C	4.681908	-2.355896	1.514194
C	-6.756171	1.372618	2.159810
H	-2.500093	1.155480	1.085334
H	0.918441	-2.376610	-0.930830
H	-5.014963	-2.580543	-1.184538
H	-4.781964	-1.473041	-2.525893
H	-3.796665	-2.935953	-2.414355
H	2.843295	3.644279	-0.544803
H	3.175469	2.465211	-1.812865
H	6.210237	-0.841862	1.580726
H	5.732461	-1.303624	-0.052033
H	-5.782601	3.053325	1.234351
H	-6.700689	2.058835	0.108027
H	5.183656	3.840836	-1.255732
H	5.495187	2.141646	-0.935095
H	5.151707	3.250796	0.404993
H	4.266784	-2.173608	2.505528
H	5.420430	-3.153394	1.603443
H	3.887732	-2.720766	0.862284
H	-6.114291	1.347913	3.040847
H	-7.645371	1.951468	2.413545
H	-7.077496	0.356060	1.934224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915592
P2	O3	1.630150
P2	O5	1.586097
P2	O4	1.587455
O3	C15	1.349563
O4	C19	1.442615
O5	C20	1.441882
O6	C18	1.324382
O6	C21	1.437394
O7	C18	1.206334
N8	N10	1.334909
N8	C11	1.385172
N8	C13	1.337130
N9	C14	1.306852
N9	C11	1.336945
N10	C15	1.316204
C11	C16	1.379021
C12	C18	1.481366
C12	C14	1.440171
C12	C13	1.369169
C13	H25	1.080273
C14	C17	1.493741
C15	C16	1.396989
C16	H26	1.075920
C17	H29	1.087738
C17	H28	1.089771
C17	H27	1.089852
C19	H30	1.088344
C19	C22	1.509050
C19	H31	1.091759
C20	C23	1.509483
C20	H32	1.088431
C20	H33	1.091713
C21	H34	1.088467
C21	H35	1.090439
C21	C24	1.511114
C22	H36	1.090560
C22	H37	1.090765
C22	H38	1.090079
C23	H40	1.090588
C23	H39	1.090092
C23	H41	1.090336
C24	H42	1.090342
C24	H43	1.090929
C24	H44	1.089738

Solvation input


CPCM Dielectric	-0.02963253Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1825.71254648	Eh
Nuclear Repulsion	2454.51696792	Eh
Electronic Energy	-4280.22951440	Eh
One Electron Energy	-7385.97082305	Eh
Two Electron Energy	3105.74130865	Eh
Potential Energy	-3645.43180282	Eh
Kinetic Energy	1819.71925634	Eh
Virial Ratio	2.00329352
Dispersion correction	-0.019828877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.10589	4.04195	-0.06393
y	5.34500	-4.03983	1.30517
z	5.43402	-4.45037	0.98366
μ [Debye]			4.15733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71254648	Eh
Final Single Point Energy	-1825.73237536
CPCM Dielectric	-0.02963253	Eh
Nuclear Repulsion	2454.51696792	Eh
Dispersion correction	-0.019828877	Eh

Report data

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