pyrazophos_CONF286_water

Title:	pyrazophos_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397629
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_CONF286_water
S	3.399566	0.448575	-1.804976
P	3.364717	0.169597	0.088565
O	1.984510	0.589625	0.847470
O	4.395951	0.972792	0.982955
O	3.528896	-1.318247	0.617461
O	-5.868000	-0.013394	-0.586578
O	-5.176888	1.369078	1.021793
N	-1.319134	0.344301	0.373031
N	-1.955938	-1.499476	-0.971273
N	-0.244976	0.953280	0.884907
C	-1.002800	-0.769730	-0.381808
C	-3.582191	0.001433	-0.060873
C	-2.587211	0.722603	0.542386
C	-3.211655	-1.150167	-0.839002
C	0.752529	0.212228	0.452718
C	0.371609	-0.878575	-0.337997
C	-4.197759	-2.034628	-1.528441
C	-4.950015	0.516673	0.190610
C	4.827693	2.323964	0.699306
C	4.370381	-2.284793	-0.052638
C	-7.244318	0.374875	-0.410015
C	6.317842	2.408828	0.895832
C	5.838649	-1.966097	0.078207
C	-7.895537	-0.364177	0.734377
H	-2.756843	1.598577	1.151623
H	0.981450	-1.631583	-0.806554
H	-3.669200	-2.873254	-1.974392
H	-4.945843	-2.425405	-0.839897
H	-4.725677	-1.504948	-2.320550
H	4.293986	2.986336	1.380720
H	4.555739	2.595066	-0.322326
H	4.071040	-2.351888	-1.099964
H	4.131811	-3.231245	0.428121
H	-7.315339	1.455633	-0.286657
H	-7.717303	0.113653	-1.354239
H	6.642722	3.432622	0.710569
H	6.846957	1.757430	0.200192
H	6.607563	2.146021	1.913004
H	6.412638	-2.790437	-0.345819
H	6.134858	-1.854499	1.120844
H	6.116354	-1.062008	-0.464561
H	-7.823991	-1.443526	0.600700
H	-7.463130	-0.102586	1.699016
H	-8.953632	-0.103061	0.763423

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	1.914299
P2	O5	1.587566
P2	O3	1.630132
P2	O4	1.583824
O3	C15	1.347603
O4	C19	1.446556
O5	C20	1.446147
O6	C21	1.440895
O6	C18	1.314416
O7	C18	1.211995
N8	C13	1.334096
N8	N10	1.336670
N8	C11	1.382358
N9	C14	1.310091
N9	C11	1.337337
N10	C15	1.315660
C11	C16	1.379408
C12	C18	1.483125
C12	C13	1.368939
C12	C14	1.438389
C13	H25	1.080405
C14	C17	1.493318
C15	C16	1.400065
C16	H26	1.076324
C17	H27	1.086987
C17	H29	1.089355
C17	H28	1.089233
C19	H31	1.091415
C19	C22	1.505446
C19	H30	1.089910
C20	C23	1.508144
C20	H32	1.091329
C20	H33	1.088033
C21	H34	1.090091
C21	H35	1.087893
C21	C24	1.509939
C22	H38	1.089791
C22	H36	1.089965
C22	H37	1.090045
C23	H40	1.089626
C23	H41	1.090456
C23	H39	1.090320
C24	H42	1.089946
C24	H44	1.090225
C24	H43	1.089006

Solvation input


CPCM Dielectric	-0.03605263Eh
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	-1825.70502786	Eh
Nuclear Repulsion	2425.31998567	Eh
Electronic Energy	-4251.02501353	Eh
One Electron Energy	-7327.51593794	Eh
Two Electron Energy	3076.49092441	Eh
Potential Energy	-3645.42183416	Eh
Kinetic Energy	1819.71680630	Eh
Virial Ratio	2.00329074
Dispersion correction	-0.019849643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83961	1.22814	-0.61147
y	-5.21880	4.24643	-0.97237
z	0.40298	-0.75315	-0.35017
μ [Debye]			3.05230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70502786	Eh
Final Single Point Energy	-1825.7248775
CPCM Dielectric	-0.03605263	Eh
Nuclear Repulsion	2425.31998567	Eh
Dispersion correction	-0.019849643	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License