pyrazophos_CONF19_gas

Title:	pyrazophos_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397772
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_CONF19_gas
S	2.955829	1.080013	-1.721164
P	3.221230	0.308031	0.006778
O	2.394310	-1.061690	0.349832
O	2.890463	1.178907	1.291553
O	4.685744	-0.224251	0.330251
O	-4.270952	1.502056	-0.172474
O	-5.628737	-0.258835	0.006430
N	-0.940878	-0.611191	0.191555
N	-2.113664	-2.666536	0.319934
N	0.290920	-0.099072	0.197349
C	-0.957300	-1.995165	0.304287
C	-3.266853	-0.578077	0.093995
C	-2.070061	0.088469	0.083360
C	-3.239968	-2.012525	0.222135
C	1.060563	-1.159998	0.306537
C	0.365197	-2.375288	0.378763
C	-4.480929	-2.846704	0.249120
C	-4.519186	0.201058	-0.024380
C	2.797246	2.609400	1.257129
C	5.574764	-0.698110	-0.686778
C	-5.389831	2.382795	-0.296321
C	1.363119	3.059007	1.108724
C	5.166892	-2.044745	-1.241393
C	-4.849698	3.782946	-0.461678
H	-1.961502	1.158594	-0.008507
H	0.763991	-3.369175	0.471649
H	-4.191544	-3.889911	0.343171
H	-5.129379	-2.578438	1.081867
H	-5.072356	-2.719538	-0.656382
H	3.409815	3.012271	0.447355
H	3.224163	2.949912	2.200406
H	6.546660	-0.757074	-0.198376
H	5.640830	0.042965	-1.486802
H	-5.997733	2.090691	-1.155330
H	-6.021669	2.305962	0.591393
H	0.957486	2.748481	0.147949
H	1.317035	4.146927	1.170098
H	0.737388	2.645063	1.898309
H	4.238081	-1.980709	-1.807672
H	5.042520	-2.781882	-0.449164
H	5.941239	-2.404329	-1.919583
H	-5.678005	4.483887	-0.560571
H	-4.256586	4.088143	0.400108
H	-4.230786	3.870862	-1.354186

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	1.911067
P2	O4	1.586972
P2	O3	1.636343
P2	O5	1.591465
O3	C15	1.338066
O4	C19	1.433940
O5	C20	1.431519
O6	C18	1.332722
O6	C21	1.429311
O7	C18	1.201480
N8	C13	1.332773
N8	N10	1.334026
N8	C11	1.388655
N9	C14	1.306084
N9	C11	1.337222
N10	C15	1.315232
C11	C16	1.378056
C12	C13	1.369930
C12	C14	1.440411
C12	C18	1.479663
C13	H25	1.079533
C14	C17	1.495516
C15	C16	1.402027
C16	H26	1.074931
C17	H27	1.086678
C17	H28	1.089000
C17	H29	1.088986
C19	H31	1.089944
C19	C22	1.510262
C19	H30	1.092373
C20	H33	1.092518
C20	H32	1.089309
C20	C23	1.512410
C21	C24	1.509804
C21	H34	1.092138
C21	H35	1.092318
C22	H37	1.090624
C22	H36	1.088142
C22	H38	1.089189
C23	H41	1.090347
C23	H39	1.089707
C23	H40	1.089250
C24	H44	1.089657
C24	H42	1.089583
C24	H43	1.089772

Total SCF energy

	Value	Units
Total Energy	-1825.68941969	Eh
Nuclear Repulsion	2491.80713541	Eh
Electronic Energy	-4317.49655511	Eh
One Electron Energy	-7459.80096365	Eh
Two Electron Energy	3142.30440855	Eh
Potential Energy	-3645.47276152	Eh
Kinetic Energy	1819.78334183	Eh
Virial Ratio	2.00324548
Dispersion correction	-0.020102210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.53675	7.46012	-0.07663
y	11.50731	-10.51850	0.98881
z	-0.64714	0.90205	0.25492
μ [Debye]			2.60284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68941969	Eh
Final Single Point Energy	-1825.7095219
Nuclear Repulsion	2491.80713541	Eh
Dispersion correction	-0.020102210	Eh

Report data

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