pyrazophos_CONF288_water

Title:	pyrazophos_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397628
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_CONF288_water
S	3.132471	1.630194	0.869597
P	3.312317	-0.042103	-0.048054
O	1.991855	-0.518235	-0.877617
O	3.584068	-1.347198	0.811367
O	4.404708	-0.154146	-1.191362
O	-4.981366	0.918272	-1.514042
O	-5.948662	0.040669	0.296629
N	-1.309894	-0.148693	-0.417065
N	-2.020113	-0.703001	1.776078
N	-0.214206	-0.069668	-1.180018
C	-1.042435	-0.571666	0.872438
C	-3.574899	0.006399	0.098986
C	-2.555819	0.139765	-0.805903
C	-3.253080	-0.435718	1.429388
C	0.743841	-0.454664	-0.365517
C	0.318453	-0.785114	0.925261
C	-4.278683	-0.603122	2.500671
C	-4.956185	0.310125	-0.338523
C	4.561179	-1.353432	1.880891
C	4.791607	0.973133	-2.013582
C	-6.257010	1.227543	-2.107338
C	3.866849	-1.444244	3.214114
C	6.104761	1.537280	-1.538666
C	-6.864405	0.033868	-2.804795
H	-2.675971	0.458334	-1.830872
H	0.896725	-1.130893	1.765062
H	-4.851365	0.309648	2.660662
H	-4.987290	-1.393247	2.254585
H	-3.781224	-0.866554	3.430614
H	5.192506	-0.463648	1.829223
H	5.195301	-2.219898	1.699388
H	4.010628	1.734974	-2.006290
H	4.867057	0.583072	-3.027192
H	-6.929011	1.638261	-1.353322
H	-6.034983	2.017689	-2.821712
H	4.617430	-1.499434	4.003227
H	3.244670	-2.337067	3.281816
H	3.246777	-0.567128	3.400783
H	6.406761	2.348754	-2.201149
H	6.891847	0.783395	-1.552831
H	6.022784	1.940089	-0.529288
H	-7.778296	0.349920	-3.308517
H	-6.190990	-0.369194	-3.561003
H	-7.127711	-0.763570	-2.111190

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	1.915987
P2	O5	1.585252
P2	O4	1.586104
P2	O3	1.630490
O3	C15	1.350491
O4	C19	1.448677
O5	C20	1.447928
O6	C21	1.440457
O6	C18	1.323753
O7	C18	1.208733
N8	C11	1.383206
N8	N10	1.337488
N8	C13	1.336687
N9	C11	1.337785
N9	C14	1.308374
N10	C15	1.315100
C11	C16	1.378538
C12	C14	1.438403
C12	C13	1.369356
C12	C18	1.480410
C13	H25	1.080039
C14	C17	1.492492
C15	C16	1.398664
C16	H26	1.076674
C17	H29	1.087040
C17	H28	1.089486
C17	H27	1.089363
C19	C22	1.505930
C19	H30	1.092227
C19	H31	1.088952
C20	C23	1.506048
C20	H33	1.088690
C20	H32	1.091047
C21	C24	1.510045
C21	H34	1.090328
C21	H35	1.088098
C22	H36	1.090466
C22	H38	1.090260
C22	H37	1.090332
C23	H41	1.089871
C23	H39	1.090219
C23	H40	1.089976
C24	H42	1.090331
C24	H43	1.089861
C24	H44	1.089186

Solvation input


CPCM Dielectric	-0.03531876Eh
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	-1825.70580306	Eh
Nuclear Repulsion	2440.19967720	Eh
Electronic Energy	-4265.90548027	Eh
One Electron Energy	-7357.28879288	Eh
Two Electron Energy	3091.38331262	Eh
Potential Energy	-3645.40935594	Eh
Kinetic Energy	1819.70355287	Eh
Virial Ratio	2.00329848
Dispersion correction	-0.019804463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36037	2.68559	0.32522
y	0.26853	-0.17623	0.09230
z	-0.03093	-0.96506	-0.99598
μ [Debye]			2.67345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.70580306	Eh
Final Single Point Energy	-1825.72560753
CPCM Dielectric	-0.03531876	Eh
Nuclear Repulsion	2440.1996772	Eh
Dispersion correction	-0.019804463	Eh

Report data

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