pyrazophos_CONF24_gas

Title:	pyrazophos_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397763
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_CONF24_gas
S	2.942783	0.542951	-1.911203
P	3.113104	-0.101082	-0.120660
O	2.212903	-1.409220	0.280091
O	2.830033	0.929692	1.058871
O	4.499231	-0.749855	0.307506
O	-4.297742	1.577413	-0.130679
O	-5.749184	-0.085636	0.196534
N	-1.088666	-0.732978	0.207195
N	-2.387737	-2.707164	0.388790
N	0.175872	-0.305125	0.175354
C	-1.191878	-2.112009	0.334355
C	-3.411236	-0.551983	0.176869
C	-2.174613	0.035964	0.122330
C	-3.472830	-1.983893	0.319352
C	0.877306	-1.415895	0.273931
C	0.103269	-2.579488	0.376050
C	-4.762494	-2.738111	0.389452
C	-4.617082	0.301509	0.087648
C	2.115657	2.160906	0.881040
C	5.717273	-0.483418	-0.394771
C	-5.366550	2.520406	-0.241987
C	3.073224	3.311284	0.677258
C	6.289901	0.875046	-0.060703
C	-4.760287	3.858578	-0.591853
H	-2.003909	1.096305	0.013520
H	0.436594	-3.597589	0.464671
H	-4.536489	-3.798488	0.462042
H	-5.356028	-2.439838	1.252505
H	-5.383251	-2.563145	-0.487713
H	1.529535	2.288903	1.790860
H	1.420213	2.079439	0.045716
H	5.550694	-0.577992	-1.470124
H	6.394951	-1.278698	-0.086588
H	-6.070462	2.195690	-1.011161
H	-5.914546	2.569630	0.701846
H	3.610141	3.208792	-0.265264
H	3.796918	3.378687	1.489114
H	2.518135	4.249344	0.642885
H	6.413948	1.002428	1.014000
H	5.655321	1.677299	-0.436661
H	7.268249	0.982941	-0.529806
H	-4.234457	3.822428	-1.545173
H	-5.549673	4.604741	-0.676073
H	-4.063439	4.196985	0.174437

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	1.910453
P2	O4	1.591828
P2	O3	1.637739
P2	O5	1.589208
O3	C15	1.335628
O4	C19	1.434519
O5	C20	1.431016
O6	C18	1.333258
O6	C21	1.429677
O7	C18	1.201413
N8	N10	1.335338
N8	C13	1.333325
N8	C11	1.388722
N9	C11	1.336881
N9	C14	1.305898
N10	C15	1.317398
C11	C16	1.377563
C12	C13	1.370362
C12	C14	1.440299
C12	C18	1.480025
C13	H25	1.079492
C14	C17	1.495658
C15	C16	1.401253
C16	H26	1.074937
C17	H27	1.086622
C17	H28	1.089087
C17	H29	1.088747
C19	C22	1.510573
C19	H30	1.089814
C19	H31	1.089975
C20	C23	1.511598
C20	H32	1.092281
C20	H33	1.089355
C21	C24	1.510187
C21	H34	1.092045
C21	H35	1.092494
C22	H37	1.089673
C22	H36	1.089556
C22	H38	1.090533
C23	H40	1.089792
C23	H41	1.090350
C23	H39	1.089312
C24	H42	1.089322
C24	H43	1.089487
C24	H44	1.089641

Total SCF energy

	Value	Units
Total Energy	-1825.68976301	Eh
Nuclear Repulsion	2476.76517556	Eh
Electronic Energy	-4302.45493857	Eh
One Electron Energy	-7429.56687228	Eh
Two Electron Energy	3127.11193371	Eh
Potential Energy	-3645.46141531	Eh
Kinetic Energy	1819.77165230	Eh
Virial Ratio	2.00325212
Dispersion correction	-0.020055818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44719	1.36054	-0.08665
y	21.55018	-20.10158	1.44860
z	1.49828	-1.13217	0.36612
μ [Debye]			3.80421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.68976301	Eh
Final Single Point Energy	-1825.70981883
Nuclear Repulsion	2476.76517556	Eh
Dispersion correction	-0.020055818	Eh

Report data

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