pyrazophos_CONF273_water

Title:	pyrazophos_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397634
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_CONF273_water
S	4.758069	1.425287	-0.970363
P	3.420540	0.209340	-0.350948
O	1.971085	0.549368	-1.010243
O	3.159388	0.144354	1.216440
O	3.560140	-1.321528	-0.742543
O	-5.112776	1.123383	-0.388847
O	-5.826399	-0.775648	0.530977
N	-1.283768	0.062811	-0.374453
N	-1.745225	-2.002120	0.694569
N	-0.272397	0.797882	-0.848401
C	-0.868758	-1.137321	0.172992
C	-3.493947	-0.463917	0.138604
C	-2.575956	0.402892	-0.393973
C	-3.019566	-1.704656	0.690401
C	0.783972	0.052631	-0.599895
C	0.502120	-1.164313	0.031933
C	-3.924820	-2.728764	1.290069
C	-4.924203	-0.081399	0.123593
C	3.277674	1.300572	2.074537
C	4.835625	-1.999995	-0.782213
C	-6.460447	1.624320	-0.468958
C	2.143365	2.277225	1.887899
C	5.431899	-2.202511	0.588367
C	-6.404824	2.991548	-1.100089
H	-2.813025	1.358591	-0.838114
H	1.169865	-1.951406	0.335826
H	-3.328408	-3.565839	1.643630
H	-4.487909	-2.326952	2.131655
H	-4.646453	-3.102107	0.564359
H	4.243552	1.777787	1.899141
H	3.281096	0.893737	3.083434
H	5.513645	-1.441395	-1.430161
H	4.621370	-2.953027	-1.260616
H	-7.067472	0.942715	-1.067216
H	-6.889173	1.673709	0.533391
H	1.174205	1.795887	2.017966
H	2.169406	2.760507	0.910817
H	2.229885	3.060744	2.640751
H	4.734440	-2.703139	1.259714
H	5.748132	-1.264409	1.044496
H	6.315465	-2.833365	0.492976
H	-7.416748	3.390581	-1.165346
H	-5.810435	3.686987	-0.507489
H	-5.996888	2.953928	-2.110182

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	1.910808
P2	O4	1.590323
P2	O3	1.628253
P2	O5	1.586314
O3	C15	1.350693
O4	C19	1.444701
O5	C20	1.445252
O6	C21	1.439991
O6	C18	1.322745
O7	C18	1.209091
N8	C13	1.336333
N8	C11	1.382840
N8	N10	1.337097
N9	C14	1.308605
N9	C11	1.337204
N10	C15	1.316461
C11	C16	1.378380
C12	C13	1.370293
C12	C18	1.480600
C12	C14	1.438385
C13	H25	1.080196
C14	C17	1.492610
C15	C16	1.399857
C16	H26	1.075988
C17	H29	1.089401
C17	H27	1.086926
C17	H28	1.089399
C19	H30	1.091521
C19	H31	1.087842
C19	C22	1.508424
C20	H33	1.087679
C20	H32	1.091596
C20	C23	1.508325
C21	H35	1.091306
C21	C24	1.506895
C21	H34	1.091319
C22	H37	1.090380
C22	H38	1.090034
C22	H36	1.089897
C23	H40	1.089996
C23	H39	1.089855
C23	H41	1.089846
C24	H44	1.090007
C24	H42	1.089714
C24	H43	1.090004

Solvation input


CPCM Dielectric	-0.03592551Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.70682288	Eh
Nuclear Repulsion	2463.74379312	Eh
Electronic Energy	-4289.45061600	Eh
One Electron Energy	-7403.80159005	Eh
Two Electron Energy	3114.35097405	Eh
Potential Energy	-3645.40851271	Eh
Kinetic Energy	1819.70168984	Eh
Virial Ratio	2.00330006
Dispersion correction	-0.020543406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68848	8.78576	-0.90272
y	1.78909	-1.73798	0.05111
z	9.95695	-8.82350	1.13344
μ [Debye]			3.68535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70682288	Eh
Final Single Point Energy	-1825.72736628
CPCM Dielectric	-0.03592551	Eh
Nuclear Repulsion	2463.74379312	Eh
Dispersion correction	-0.020543406	Eh

Report data

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