pyrazophos_CONF222_gas

Title:	pyrazophos_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397767
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_CONF222_gas
S	3.114183	0.406453	-1.744086
P	3.230185	0.194037	0.151241
O	1.865197	0.471980	0.988758
O	4.221695	1.147844	0.946677
O	3.624620	-1.245362	0.706312
O	-5.169941	1.323198	0.092748
O	-5.954130	-0.660461	-0.571546
N	-1.394023	0.088090	0.304935
N	-1.929411	-2.048743	-0.574342
N	-0.366440	0.824707	0.732552
C	-1.022098	-1.182901	-0.110070
C	-3.616602	-0.386644	-0.211501
C	-2.668397	0.484101	0.256426
C	-3.184474	-1.695604	-0.634257
C	0.661255	0.014769	0.596865
C	0.339914	-1.250185	0.082505
C	-4.124118	-2.728073	-1.172489
C	-5.032561	0.043895	-0.257123
C	4.399778	2.523513	0.574195
C	4.541637	-2.098958	0.009151
C	-6.489527	1.877088	0.117505
C	5.699865	2.703637	-0.172592
C	5.970790	-1.612309	0.093644
C	-7.227378	1.549011	1.397557
H	-2.868945	1.488217	0.598688
H	0.986596	-2.084742	-0.119014
H	-3.546846	-3.608561	-1.441638
H	-4.879997	-3.006159	-0.440017
H	-4.659839	-2.369738	-2.050322
H	4.394565	3.086539	1.507337
H	3.559698	2.873846	-0.030580
H	4.226663	-2.195765	-1.032746
H	4.433289	-3.071046	0.488396
H	-6.334544	2.951910	0.028424
H	-7.053677	1.543478	-0.754672
H	5.862676	3.761874	-0.378995
H	5.677684	2.175071	-1.124982
H	6.545602	2.341582	0.411955
H	6.275470	-1.447122	1.126204
H	6.115464	-0.687317	-0.463936
H	6.633049	-2.362754	-0.338813
H	-6.664219	1.870911	2.273432
H	-8.183666	2.072924	1.407055
H	-7.432412	0.483672	1.484604

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	1.910718
P2	O4	1.589201
P2	O3	1.625386
P2	O5	1.592342
O3	C15	1.346142
O4	C19	1.436287
O5	C20	1.433729
O6	C21	1.431333
O6	C18	1.333379
O7	C18	1.201777
N8	C11	1.387795
N8	C13	1.335368
N8	N10	1.334686
N9	C14	1.305174
N9	C11	1.337329
N10	C15	1.315510
C11	C16	1.377203
C12	C18	1.480670
C12	C14	1.441816
C12	C13	1.369761
C13	H25	1.079635
C14	C17	1.496201
C15	C16	1.402831
C16	H26	1.074846
C17	H27	1.086712
C17	H29	1.089032
C17	H28	1.088669
C19	H30	1.089853
C19	H31	1.092804
C19	C22	1.510087
C20	C23	1.512099
C20	H32	1.092762
C20	H33	1.089206
C21	H34	1.089586
C21	H35	1.090987
C21	C24	1.513470
C22	H38	1.089977
C22	H37	1.089459
C22	H36	1.090401
C23	H39	1.089173
C23	H40	1.089695
C23	H41	1.090309
C24	H44	1.088376
C24	H42	1.089920
C24	H43	1.090441

Total SCF energy

	Value	Units
Total Energy	-1825.68933020	Eh
Nuclear Repulsion	2440.44794163	Eh
Electronic Energy	-4266.13727183	Eh
One Electron Energy	-7357.01832596	Eh
Two Electron Energy	3090.88105412	Eh
Potential Energy	-3645.44405744	Eh
Kinetic Energy	1819.75472723	Eh
Virial Ratio	2.00326121
Dispersion correction	-0.019960288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47535	-0.35266	0.12269
y	3.28722	-2.67657	0.61066
z	1.13169	-0.66758	0.46411
μ [Debye]			1.97436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.6893302	Eh
Final Single Point Energy	-1825.70929049
Nuclear Repulsion	2440.44794163	Eh
Dispersion correction	-0.019960288	Eh

Report data

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