pyrazophos_CONF272_octanol

Title:	pyrazophos_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397688
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_CONF272_octanol
S	3.313764	-0.237366	-2.210138
P	3.357518	0.145159	-0.339061
O	1.995091	0.760324	0.311793
O	4.388597	1.281586	0.042325
O	3.583722	-1.080171	0.654240
O	-5.102000	1.372463	-0.220495
O	-5.909456	-0.695609	0.011035
N	-1.304058	0.219878	0.083632
N	-1.877873	-2.059764	-0.199433
N	-0.249900	1.030918	0.216941
C	-0.948646	-1.110286	-0.049536
C	-3.554319	-0.355329	-0.078869
C	-2.584488	0.601122	0.067025
C	-3.142533	-1.726906	-0.213571
C	0.775285	0.206608	0.174320
C	0.429875	-1.141392	0.011200
C	-4.106350	-2.852110	-0.402147
C	-4.975193	0.061498	-0.088949
C	4.607055	1.776048	1.388454
C	4.444105	-2.191312	0.333108
C	-6.421763	1.943917	-0.230734
C	4.010848	3.150449	1.553276
C	5.903322	-1.810867	0.328474
C	-6.988506	2.117080	1.158551
H	-2.770031	1.659616	0.177976
H	1.063135	-2.008957	-0.050713
H	-4.737708	-2.991559	0.474811
H	-4.765940	-2.683540	-1.252584
H	-3.547173	-3.769238	-0.572668
H	5.688443	1.802354	1.513665
H	4.206878	1.080805	2.127916
H	4.140192	-2.611034	-0.627547
H	4.236297	-2.929777	1.105235
H	-6.289257	2.911539	-0.712405
H	-7.081752	1.345315	-0.860173
H	2.923742	3.137370	1.486871
H	4.398454	3.846004	0.808991
H	4.279293	3.534947	2.538239
H	6.196819	-1.336492	1.265332
H	6.154079	-1.143614	-0.496867
H	6.501809	-2.714866	0.211295
H	-7.171109	1.165809	1.656520
H	-6.330468	2.719161	1.785245
H	-7.943160	2.639189	1.083969

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	1.910280
P2	O4	1.581153
P2	O3	1.630413
P2	O5	1.593502
O3	C15	1.346635
O4	C19	1.450614
O5	C20	1.441534
O6	C21	1.438207
O6	C18	1.323637
O7	C18	1.206671
N8	C13	1.336085
N8	C11	1.383253
N8	N10	1.336715
N9	C14	1.307807
N9	C11	1.336952
N10	C15	1.316172
C11	C16	1.380209
C12	C13	1.369911
C12	C18	1.480787
C12	C14	1.438380
C13	H25	1.080345
C14	C17	1.493515
C15	C16	1.401078
C16	H26	1.075881
C17	H29	1.087603
C17	H28	1.089366
C17	H27	1.089548
C19	H30	1.088931
C19	C22	1.507185
C19	H31	1.091013
C20	C23	1.508003
C20	H33	1.088437
C20	H32	1.091507
C21	H34	1.088971
C21	H35	1.090919
C21	C24	1.510396
C22	H36	1.089211
C22	H38	1.090896
C22	H37	1.089952
C23	H39	1.090355
C23	H40	1.090547
C23	H41	1.090473
C24	H43	1.090074
C24	H44	1.090653
C24	H42	1.089143

Solvation input


CPCM Dielectric	-0.03199820Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71366480	Eh
Nuclear Repulsion	2443.22822049	Eh
Electronic Energy	-4268.94188530	Eh
One Electron Energy	-7363.00589249	Eh
Two Electron Energy	3094.06400719	Eh
Potential Energy	-3645.40807968	Eh
Kinetic Energy	1819.69441487	Eh
Virial Ratio	2.00330784
Dispersion correction	-0.020209883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63007	3.61601	-0.01406
y	3.35004	-2.79347	0.55658
z	11.70335	-9.78995	1.91340
μ [Debye]			5.06519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7136648	Eh
Final Single Point Energy	-1825.73387469
CPCM Dielectric	-0.0319982	Eh
Nuclear Repulsion	2443.22822049	Eh
Dispersion correction	-0.020209883	Eh

Report data

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