pyrazophos_CONF44_gas

Title:	pyrazophos_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397741
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_CONF44_gas
S	3.015442	1.864152	1.407555
P	3.251237	0.141347	0.616512
O	2.204172	-1.029359	1.077395
O	4.545622	-0.692895	1.010725
O	3.247279	0.062101	-0.973430
O	-5.444606	0.323660	-0.954849
O	-3.859013	1.412401	-2.081063
N	-0.940510	-0.425223	0.029428
N	-2.482573	-1.954638	0.978234
N	0.358887	-0.118343	0.009391
C	-1.229091	-1.510167	0.848043
C	-3.201518	-0.212764	-0.496585
C	-1.905051	0.209834	-0.633548
C	-3.454256	-1.350474	0.347656
C	0.894954	-1.004739	0.822866
C	-0.022375	-1.905131	1.381153
C	-4.814005	-1.943322	0.557053
C	-4.184609	0.588494	-1.265960
C	5.758121	-0.062352	1.434046
C	2.699664	1.084341	-1.819313
C	-6.462812	1.061005	-1.640598
C	6.520601	0.557153	0.284659
C	3.778501	2.033547	-2.285121
C	-7.796948	0.616622	-1.090877
H	-1.612588	1.046576	-1.251674
H	0.165942	-2.711682	2.066303
H	-4.706723	-2.837428	1.165080
H	-5.480739	-1.250155	1.068147
H	-5.291715	-2.211249	-0.384383
H	6.337058	-0.858900	1.899623
H	5.535052	0.685903	2.198091
H	1.906115	1.621346	-1.300319
H	2.249179	0.553041	-2.657496
H	-6.309768	2.131130	-1.487123
H	-6.394235	0.872318	-2.714235
H	6.706170	-0.167448	-0.507441
H	7.483694	0.921901	0.642871
H	5.984834	1.406427	-0.138916
H	4.594948	1.503713	-2.775561
H	4.180089	2.607239	-1.450365
H	3.358808	2.740008	-3.002108
H	-7.879492	0.823062	-0.024196
H	-8.596459	1.156632	-1.597143
H	-7.962429	-0.448700	-1.249425

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	1.910342
P2	O5	1.591921
P2	O4	1.589590
P2	O3	1.636860
O3	C15	1.333958
O4	C19	1.430713
O5	C20	1.435401
O6	C18	1.324583
O6	C21	1.432017
O7	C18	1.203839
N8	C13	1.331606
N8	C11	1.389429
N8	N10	1.335294
N9	C11	1.336309
N9	C14	1.306450
N10	C15	1.317121
C11	C16	1.377086
C12	C13	1.370465
C12	C14	1.439098
C12	C18	1.483381
C13	H25	1.080626
C14	C17	1.498076
C15	C16	1.401386
C16	H26	1.074904
C17	H28	1.089143
C17	H27	1.086569
C17	H29	1.089171
C19	C22	1.512036
C19	H30	1.089228
C19	H31	1.092433
C20	H32	1.089701
C20	C23	1.510582
C20	H33	1.089847
C21	H35	1.092246
C21	H34	1.091854
C21	C24	1.509831
C22	H38	1.089830
C22	H37	1.090369
C22	H36	1.089452
C23	H40	1.089593
C23	H39	1.089881
C23	H41	1.090550
C24	H42	1.089605
C24	H43	1.089557
C24	H44	1.089694

Total SCF energy

	Value	Units
Total Energy	-1825.68862295	Eh
Nuclear Repulsion	2461.55790610	Eh
Electronic Energy	-4287.24652905	Eh
One Electron Energy	-7399.28006357	Eh
Two Electron Energy	3112.03353452	Eh
Potential Energy	-3645.46575314	Eh
Kinetic Energy	1819.77713020	Eh
Virial Ratio	2.00324847
Dispersion correction	-0.020460710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30959	7.31964	-0.98994
y	6.15674	-6.28155	-0.12481
z	-11.08770	10.39798	-0.68972
μ [Debye]			3.08310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68862295	Eh
Final Single Point Energy	-1825.70908366
Nuclear Repulsion	2461.5579061	Eh
Dispersion correction	-0.020460710	Eh

Report data

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