pyrazophos_CONF246_gas

Title:	pyrazophos_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397761
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_CONF246_gas
S	4.786662	1.692403	-0.153880
P	3.404515	0.476414	0.339049
O	1.942597	1.177752	0.371268
O	3.459091	-0.168794	1.794099
O	3.209357	-0.814988	-0.582053
O	-5.043716	1.022339	-1.006699
O	-5.818644	-0.898504	-0.170244
N	-1.285944	0.342306	0.083132
N	-1.829854	-1.743354	1.071245
N	-0.260951	1.166747	-0.141262
C	-0.922995	-0.808591	0.767693
C	-3.499701	-0.383859	0.020807
C	-2.551659	0.557310	-0.283089
C	-3.076672	-1.567704	0.725827
C	0.756751	0.543090	0.414962
C	0.430265	-0.691879	0.997322
C	-4.017977	-2.665657	1.109095
C	-4.905209	-0.146518	-0.381173
C	4.699416	-0.408332	2.472312
C	3.458415	-0.774027	-1.994684
C	-6.345876	1.387101	-1.474452
C	5.489612	-1.544965	1.863605
C	2.426799	0.029239	-2.755157
C	-6.669550	0.756334	-2.811773
H	-2.746272	1.481573	-0.805898
H	1.065119	-1.388880	1.513030
H	-3.451712	-3.439640	1.620267
H	-4.808870	-2.308225	1.767006
H	-4.511236	-3.098231	0.239862
H	4.413690	-0.636075	3.498151
H	5.287773	0.512112	2.479858
H	3.446257	-1.817156	-2.307834
H	4.461054	-0.376956	-2.170726
H	-7.099419	1.130496	-0.728977
H	-6.310431	2.472249	-1.559901
H	5.850593	-1.293154	0.866684
H	4.895866	-2.456226	1.800349
H	6.361240	-1.751542	2.485222
H	2.471857	1.089342	-2.506214
H	1.416118	-0.329813	-2.563606
H	2.618914	-0.063113	-3.824503
H	-6.749147	-0.326969	-2.739227
H	-7.627881	1.135833	-3.167806
H	-5.916460	1.003417	-3.559771

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	1.905765
P2	O4	1.592621
P2	O3	1.621764
P2	O5	1.598197
O3	C15	1.345710
O4	C19	1.433791
O5	C20	1.435003
O6	C21	1.430897
O6	C18	1.332927
O7	C18	1.201806
N8	C13	1.335058
N8	N10	1.334416
N8	C11	1.387415
N9	C14	1.305650
N9	C11	1.337280
N10	C15	1.316834
C11	C16	1.377557
C12	C14	1.441352
C12	C18	1.481004
C12	C13	1.370013
C13	H25	1.079567
C14	C17	1.496145
C15	C16	1.403882
C16	H26	1.074618
C17	H27	1.086739
C17	H28	1.089090
C17	H29	1.089032
C19	C22	1.512240
C19	H30	1.088968
C19	H31	1.092446
C20	H33	1.092676
C20	H32	1.089187
C20	C23	1.512543
C21	H35	1.089084
C21	C24	1.513625
C21	H34	1.090599
C22	H37	1.089464
C22	H38	1.090329
C22	H36	1.089756
C23	H39	1.089872
C23	H40	1.089535
C23	H41	1.090384
C24	H43	1.090494
C24	H44	1.089814
C24	H42	1.088643

Total SCF energy

	Value	Units
Total Energy	-1825.68800358	Eh
Nuclear Repulsion	2466.68053632	Eh
Electronic Energy	-4292.36853990	Eh
One Electron Energy	-7409.20460999	Eh
Two Electron Energy	3116.83607008	Eh
Potential Energy	-3645.44019535	Eh
Kinetic Energy	1819.75219177	Eh
Virial Ratio	2.00326188
Dispersion correction	-0.020663734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.33827	8.69448	-0.64379
y	-9.88150	9.27998	-0.60152
z	-9.38036	8.82924	-0.55113
μ [Debye]			2.64156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68800358	Eh
Final Single Point Energy	-1825.70866731
Nuclear Repulsion	2466.68053632	Eh
Dispersion correction	-0.020663734	Eh

Report data

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