pyrazophos_CONF189_water

Title:	pyrazophos_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397659
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_CONF189_water
S	3.599370	-0.378197	-1.789292
P	3.354915	0.105345	0.046797
O	1.913745	0.762030	0.436982
O	4.310945	1.218737	0.646041
O	3.418546	-1.046579	1.135987
O	-5.207946	1.022938	0.605644
O	-5.931227	-0.726532	-0.567728
N	-1.362070	0.156219	0.108544
N	-1.853644	-1.987163	-0.774441
N	-0.336147	0.945178	0.445458
C	-0.960721	-1.075123	-0.374699
C	-3.591315	-0.447125	-0.190466
C	-2.656479	0.469730	0.212730
C	-3.130754	-1.708485	-0.703957
C	0.716395	0.201412	0.177713
C	0.417740	-1.068667	-0.331189
C	-4.057402	-2.779606	-1.174930
C	-5.023916	-0.090120	-0.083844
C	4.893278	2.274194	-0.151513
C	4.268707	-2.206055	0.992534
C	-6.553358	1.512620	0.760151
C	3.887417	3.330575	-0.533014
C	5.727799	-1.877247	1.181753
C	-6.487936	2.784040	1.565537
H	-2.881546	1.449617	0.607326
H	1.082087	-1.859672	-0.632581
H	-4.639096	-2.455605	-2.037005
H	-3.476600	-3.652363	-1.461860
H	-4.762457	-3.073477	-0.398241
H	5.363747	1.837891	-1.034120
H	5.678078	2.688625	0.477742
H	4.089435	-2.663025	0.017745
H	3.919676	-2.896578	1.757365
H	-6.990077	1.694536	-0.223388
H	-7.156989	0.758758	1.268251
H	3.131120	2.950404	-1.220268
H	4.409920	4.142984	-1.038646
H	3.389410	3.746861	0.342201
H	6.299234	-2.805656	1.171742
H	5.908072	-1.383527	2.136254
H	6.114849	-1.246462	0.380808
H	-6.062392	2.614119	2.554403
H	-5.904464	3.553400	1.060009
H	-7.498910	3.167774	1.700060

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	1.914365
P2	O4	1.585159
P2	O3	1.631089
P2	O5	1.586604
O3	C15	1.347279
O4	C19	1.445404
O5	C20	1.444900
O6	C21	1.440067
O6	C18	1.322180
O7	C18	1.209288
N8	C13	1.335904
N8	C11	1.382320
N8	N10	1.337343
N9	C14	1.309060
N9	C11	1.337506
N10	C15	1.316328
C11	C16	1.379163
C12	C13	1.370076
C12	C18	1.480259
C12	C14	1.437643
C13	H25	1.080065
C14	C17	1.492579
C15	C16	1.400456
C16	H26	1.076050
C17	H28	1.086906
C17	H27	1.089274
C17	H29	1.089362
C19	H30	1.091190
C19	C22	1.507727
C19	H31	1.087946
C20	H32	1.091409
C20	C23	1.507603
C20	H33	1.087939
C21	H34	1.091405
C21	C24	1.506465
C21	H35	1.091258
C22	H37	1.090267
C22	H36	1.090336
C22	H38	1.089636
C23	H40	1.089647
C23	H39	1.090221
C23	H41	1.090509
C24	H43	1.089914
C24	H42	1.089870
C24	H44	1.089686

Solvation input


CPCM Dielectric	-0.03523344Eh
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	-1825.70705364	Eh
Nuclear Repulsion	2440.58585387	Eh
Electronic Energy	-4266.29290751	Eh
One Electron Energy	-7357.94575347	Eh
Two Electron Energy	3091.65284596	Eh
Potential Energy	-3645.41463095	Eh
Kinetic Energy	1819.70757731	Eh
Virial Ratio	2.00329695
Dispersion correction	-0.019545846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88602	2.98063	0.09461
y	6.24275	-5.38087	0.86188
z	5.19425	-4.07007	1.12418
μ [Debye]			3.60860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70705364	Eh
Final Single Point Energy	-1825.72659948
CPCM Dielectric	-0.03523344	Eh
Nuclear Repulsion	2440.58585387	Eh
Dispersion correction	-0.019545846	Eh

Report data

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