pyrazophos_CONF258_water

Title:	pyrazophos_CONF258_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397643
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_CONF258_water
S	3.291373	0.725230	-1.653558
P	3.347609	0.160383	0.175773
O	1.984944	0.423556	1.033607
O	4.396156	0.854239	1.141075
O	3.574963	-1.381653	0.472657
O	-5.842165	0.057746	-0.634098
O	-5.176166	1.359213	1.051080
N	-1.314495	0.290607	0.458133
N	-1.956040	-1.498236	-0.957988
N	-0.240387	0.857371	1.017803
C	-1.003115	-0.806030	-0.324502
C	-3.573241	0.008293	-0.042213
C	-2.579625	0.690343	0.607245
C	-3.207430	-1.129115	-0.843294
C	0.750718	0.105593	0.589089
C	0.366394	-0.947827	-0.248292
C	-4.194850	-1.976962	-1.575752
C	-4.938410	0.540965	0.189484
C	4.680235	2.273419	1.060341
C	4.434111	-2.204154	-0.350657
C	-7.217729	0.457780	-0.477764
C	5.971079	2.512033	0.323216
C	5.894348	-1.873962	-0.170319
C	-7.910002	-0.318595	0.616690
H	-2.747917	1.551222	1.238161
H	0.972767	-1.700773	-0.721536
H	-4.966618	-2.367256	-0.913494
H	-4.693712	-1.419651	-2.367762
H	-3.673324	-2.816448	-2.028230
H	4.741659	2.616292	2.091601
H	3.852143	2.801472	0.584342
H	4.129850	-2.103758	-1.393905
H	4.221553	-3.222955	-0.033699
H	-7.278078	1.533338	-0.310895
H	-7.668718	0.243458	-1.444363
H	6.191171	3.579940	0.329766
H	5.904045	2.189432	-0.715237
H	6.804199	1.995813	0.799089
H	6.194835	-1.938321	0.875050
H	6.144296	-0.881536	-0.547499
H	6.486895	-2.595208	-0.733697
H	-7.497362	-0.107978	1.602298
H	-8.963730	-0.038807	0.631962
H	-7.854855	-1.392259	0.437029

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	1.915376
P2	O4	1.585148
P2	O3	1.631562
P2	O5	1.586728
O3	C15	1.349819
O4	C19	1.449583
O5	C20	1.446544
O6	C21	1.441057
O6	C18	1.314748
O7	C18	1.211778
N8	C13	1.335132
N8	N10	1.337221
N8	C11	1.382783
N9	C14	1.309726
N9	C11	1.337355
N10	C15	1.315772
C11	C16	1.378938
C12	C18	1.483614
C12	C13	1.369036
C12	C14	1.438487
C13	H25	1.080504
C14	C17	1.493431
C15	C16	1.399502
C16	H26	1.076372
C17	H29	1.086951
C17	H28	1.089375
C17	H27	1.089285
C19	H30	1.088500
C19	H31	1.091399
C19	C22	1.505513
C20	C23	1.507926
C20	H32	1.091339
C20	H33	1.087933
C21	H34	1.090097
C21	H35	1.087952
C21	C24	1.509910
C22	H38	1.089508
C22	H37	1.089472
C22	H36	1.090371
C23	H39	1.089601
C23	H40	1.090710
C23	H41	1.090276
C24	H44	1.089988
C24	H43	1.090347
C24	H42	1.089061

Solvation input


CPCM Dielectric	-0.03605261Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
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	-1825.70496934	Eh
Nuclear Repulsion	2433.96652101	Eh
Electronic Energy	-4259.67149035	Eh
One Electron Energy	-7344.84845117	Eh
Two Electron Energy	3085.17696083	Eh
Potential Energy	-3645.41534244	Eh
Kinetic Energy	1819.71037310	Eh
Virial Ratio	2.00329426
Dispersion correction	-0.020223996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49840	1.83860	-0.65980
y	-4.36112	3.43904	-0.92209
z	-2.43846	1.93455	-0.50391
μ [Debye]			3.15379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70496934	Eh
Final Single Point Energy	-1825.72519334
CPCM Dielectric	-0.03605261	Eh
Nuclear Repulsion	2433.96652101	Eh
Dispersion correction	-0.020223996	Eh

Report data

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