pyrazophos_CONF269_gas

Title:	pyrazophos_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397752
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_CONF269_gas
S	3.041436	0.872822	1.805327
P	3.244027	-0.118333	0.185282
O	1.943331	-0.181688	-0.787208
O	3.588495	-1.666385	0.314673
O	4.332209	0.376945	-0.862023
O	-5.076990	0.929152	-1.364613
O	-6.024911	-0.085282	0.380626
N	-1.378190	-0.117022	-0.360381
N	-2.123152	-1.394832	1.494117
N	-0.272676	0.252120	-1.010061
C	-1.125881	-0.944355	0.725212
C	-3.661153	-0.201702	0.097791
C	-2.623289	0.245475	-0.676278
C	-3.352410	-1.051101	1.220684
C	0.685949	-0.350399	-0.339993
C	0.240439	-1.116117	0.747935
C	-4.399776	-1.593052	2.141657
C	-5.042275	0.201039	-0.248933
C	4.388185	-2.176440	1.389520
C	4.491028	1.759747	-1.205391
C	-6.355932	1.381265	-1.817778
C	5.838459	-1.758927	1.293107
C	5.957262	2.035018	-1.433326
C	-6.137460	2.198618	-3.068233
H	-2.729446	0.885449	-1.539209
H	0.812306	-1.692647	1.451991
H	-3.911052	-2.208757	2.891912
H	-4.951183	-0.795716	2.637613
H	-5.136137	-2.194117	1.610293
H	4.289189	-3.258539	1.316466
H	3.958978	-1.858640	2.342789
H	4.101924	2.393268	-0.403951
H	3.906243	1.955351	-2.106101
H	-7.000784	0.522400	-2.016764
H	-6.837100	1.975990	-1.038312
H	5.959764	-0.688202	1.455845
H	6.263896	-2.015085	0.323667
H	6.413118	-2.274982	2.062618
H	6.366213	1.400224	-2.218604
H	6.533559	1.874561	-0.522768
H	6.091134	3.073196	-1.737272
H	-5.512230	3.069801	-2.874298
H	-5.671255	1.609149	-3.857288
H	-7.097218	2.554881	-3.441487

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	1.909968
P2	O3	1.625288
P2	O5	1.589430
P2	O4	1.591184
O3	C15	1.345167
O4	C19	1.433512
O5	C20	1.433620
O6	C21	1.430195
O6	C18	1.332702
O7	C18	1.201623
N8	C13	1.334716
N8	C11	1.388039
N8	N10	1.334358
N9	C14	1.305370
N9	C11	1.337421
N10	C15	1.315668
C11	C16	1.377261
C12	C13	1.369785
C12	C14	1.441419
C12	C18	1.479836
C13	H25	1.079577
C14	C17	1.496288
C15	C16	1.402993
C16	H26	1.074762
C17	H27	1.086658
C17	H28	1.088929
C17	H29	1.088969
C19	H31	1.092674
C19	H30	1.089071
C19	C22	1.512252
C20	C23	1.509162
C20	H33	1.091564
C20	H32	1.093187
C21	H35	1.092148
C21	C24	1.509779
C21	H34	1.092281
C22	H37	1.089233
C22	H36	1.089794
C22	H38	1.090272
C23	H41	1.090008
C23	H39	1.089434
C23	H40	1.089486
C24	H42	1.089717
C24	H43	1.089692
C24	H44	1.089668

Total SCF energy

	Value	Units
Total Energy	-1825.69019217	Eh
Nuclear Repulsion	2430.70283706	Eh
Electronic Energy	-4256.39302923	Eh
One Electron Energy	-7337.47249743	Eh
Two Electron Energy	3081.07946820	Eh
Potential Energy	-3645.45219180	Eh
Kinetic Energy	1819.76199963	Eh
Virial Ratio	2.00325767
Dispersion correction	-0.019254046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.56182	-2.32587	0.23595
y	4.86713	-4.57952	0.28761
z	-5.96983	5.06114	-0.90868
μ [Debye]			2.49575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.69019217	Eh
Final Single Point Energy	-1825.70944622
Nuclear Repulsion	2430.70283706	Eh
Dispersion correction	-0.019254046	Eh

Report data

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