pyrazophos_CONF13_gas

Title:	pyrazophos_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397779
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_CONF13_gas
S	2.775317	2.113899	0.988776
P	3.251035	0.425622	0.233232
O	2.398004	-0.875755	0.744223
O	4.710602	-0.120339	0.556158
O	3.173002	0.235195	-1.339398
O	-4.173414	1.188717	-1.258313
O	-5.556154	-0.410111	-0.533682
N	-0.908165	-0.562685	0.160009
N	-2.152048	-2.268305	1.238456
N	0.339400	-0.125121	-0.023590
C	-0.976258	-1.695050	0.961268
C	-3.225854	-0.572082	-0.069019
C	-2.009595	-0.002565	-0.340346
C	-3.250270	-1.754470	0.753199
C	1.065826	-0.974924	0.670850
C	0.325635	-1.978896	1.311190
C	-4.515519	-2.467093	1.111954
C	-4.448014	0.045111	-0.629916
C	5.430347	0.269786	1.731861
C	3.032169	1.310098	-2.276082
C	-5.255809	1.898042	-1.868236
C	4.871923	-0.341251	2.997192
C	1.712424	1.194378	-3.000123
C	-5.608820	1.346080	-3.232440
H	-1.866031	0.883489	-0.940078
H	0.683669	-2.782585	1.928770
H	-4.266685	-3.304374	1.758388
H	-5.217313	-1.813118	1.627398
H	-5.031814	-2.839035	0.228177
H	5.441350	1.359642	1.805535
H	6.450609	-0.068052	1.554448
H	3.872994	1.232096	-2.966519
H	3.104921	2.270495	-1.761052
H	-6.125415	1.895640	-1.209560
H	-4.897302	2.923595	-1.950013
H	3.879709	0.047172	3.225285
H	5.523083	-0.090227	3.835037
H	4.815210	-1.426770	2.926659
H	1.624048	0.240011	-3.518264
H	1.633549	1.990091	-3.741585
H	0.882855	1.286462	-2.301978
H	-6.378934	1.971088	-3.685710
H	-4.745761	1.348265	-3.897923
H	-6.000303	0.332364	-3.169340

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	1.909826
P2	O5	1.586038
P2	O4	1.591443
P2	O3	1.637790
O3	C15	1.337878
O4	C19	1.432658
O5	C20	1.432699
O6	C21	1.430639
O6	C18	1.333463
O7	C18	1.201858
N8	N10	1.334762
N8	C13	1.333131
N8	C11	1.388850
N9	C11	1.337137
N9	C14	1.305983
N10	C15	1.316095
C11	C16	1.377657
C12	C13	1.370129
C12	C14	1.440375
C12	C18	1.479597
C13	H25	1.079528
C14	C17	1.495791
C15	C16	1.402098
C16	H26	1.074946
C17	H27	1.086662
C17	H28	1.088981
C17	H29	1.089019
C19	H30	1.092399
C19	H31	1.089286
C19	C22	1.512040
C20	H33	1.092205
C20	C23	1.509753
C20	H32	1.090768
C21	H34	1.090905
C21	C24	1.513384
C21	H35	1.089483
C22	H37	1.090416
C22	H36	1.089673
C22	H38	1.089285
C23	H39	1.089540
C23	H40	1.090480
C23	H41	1.088150
C24	H43	1.089836
C24	H42	1.090488
C24	H44	1.088513

Total SCF energy

	Value	Units
Total Energy	-1825.68885382	Eh
Nuclear Repulsion	2487.62976700	Eh
Electronic Energy	-4313.31862083	Eh
One Electron Energy	-7451.47664493	Eh
Two Electron Energy	3138.15802411	Eh
Potential Energy	-3645.46376169	Eh
Kinetic Energy	1819.77490787	Eh
Virial Ratio	2.00324982
Dispersion correction	-0.020052313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.16975	9.06920	-0.10055
y	4.63180	-4.10749	0.52431
z	-9.68238	8.83953	-0.84285
μ [Debye]			2.53595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68885382	Eh
Final Single Point Energy	-1825.70890614
Nuclear Repulsion	2487.629767	Eh
Dispersion correction	-0.020052313	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License