pyrazophos_CONF246_water

Title:	pyrazophos_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397648
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_CONF246_water
S	4.764581	1.801584	-0.172970
P	3.414365	0.549611	0.339797
O	1.944494	1.248788	0.364113
O	3.468651	-0.053186	1.806791
O	3.238269	-0.749962	-0.562577
O	-5.057839	1.012163	-0.948590
O	-5.771431	-0.984986	-0.253812
N	-1.280943	0.376790	0.093085
N	-1.787029	-1.717918	1.078630
N	-0.263443	1.215680	-0.130666
C	-0.899079	-0.766926	0.768794
C	-3.479120	-0.390626	0.025127
C	-2.550362	0.570396	-0.276255
C	-3.039715	-1.564002	0.731551
C	0.762049	0.595990	0.413890
C	0.455410	-0.640915	0.993162
C	-3.960554	-2.672127	1.120937
C	-4.882859	-0.177657	-0.395447
C	4.710080	-0.409853	2.456751
C	3.466405	-0.740742	-1.990728
C	-6.360995	1.360100	-1.452455
C	5.359183	-1.628447	1.850600
C	2.378011	-0.023253	-2.749364
C	-6.616068	0.774096	-2.820845
H	-2.759839	1.490475	-0.801377
H	1.096990	-1.337839	1.503080
H	-3.399186	-3.423023	1.670865
H	-4.774573	-2.317714	1.751906
H	-4.407749	-3.147170	0.248630
H	4.430327	-0.590681	3.492371
H	5.381834	0.449949	2.433294
H	3.506138	-1.792255	-2.267055
H	4.444668	-0.300561	-2.191447
H	-7.129738	1.064064	-0.738021
H	-6.348863	2.447337	-1.497503
H	5.735098	-1.441662	0.844423
H	4.672909	-2.474158	1.819159
H	6.211065	-1.912287	2.468929
H	2.361241	1.046382	-2.537867
H	1.394664	-0.441172	-2.533944
H	2.563491	-0.140846	-3.817430
H	-6.656112	-0.314077	-2.808047
H	-7.578435	1.136474	-3.182838
H	-5.854148	1.086965	-3.534545

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	1.911400
P2	O4	1.586941
P2	O3	1.627870
P2	O5	1.591910
O3	C15	1.351591
O4	C19	1.445962
O5	C20	1.446287
O6	C21	1.439846
O6	C18	1.323728
O7	C18	1.208884
N8	C13	1.336159
N8	N10	1.337575
N8	C11	1.382204
N9	C14	1.308960
N9	C11	1.337475
N10	C15	1.316127
C11	C16	1.378717
C12	C14	1.438375
C12	C18	1.480784
C12	C13	1.370031
C13	H25	1.079898
C14	C17	1.492483
C15	C16	1.399828
C16	H26	1.075799
C17	H27	1.086922
C17	H28	1.089200
C17	H29	1.089297
C19	H31	1.091358
C19	C22	1.507888
C19	H30	1.087874
C20	H32	1.087941
C20	H33	1.091351
C20	C23	1.508284
C21	H35	1.088237
C21	C24	1.510283
C21	H34	1.090422
C22	H38	1.090229
C22	H37	1.089581
C22	H36	1.090226
C23	H41	1.090411
C23	H39	1.090473
C23	H40	1.089969
C24	H43	1.090187
C24	H44	1.089852
C24	H42	1.088985

Solvation input


CPCM Dielectric	-0.03552864Eh
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	-1825.70575464	Eh
Nuclear Repulsion	2466.61620204	Eh
Electronic Energy	-4292.32195668	Eh
One Electron Energy	-7409.63720762	Eh
Two Electron Energy	3117.31525094	Eh
Potential Energy	-3645.39977349	Eh
Kinetic Energy	1819.69401885	Eh
Virial Ratio	2.00330371
Dispersion correction	-0.020786561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61124	8.74352	-0.86772
y	-10.82024	9.89482	-0.92542
z	-9.38496	8.62145	-0.76351
μ [Debye]			3.76348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70575464	Eh
Final Single Point Energy	-1825.7265412
CPCM Dielectric	-0.03552864	Eh
Nuclear Repulsion	2466.61620204	Eh
Dispersion correction	-0.020786561	Eh

Report data

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