pyrazophos_CONF36_octanol

Title:	pyrazophos_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397674
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_CONF36_octanol
S	2.510534	1.859042	1.300564
P	3.029341	0.278174	0.351667
O	2.201172	-1.080257	0.752167
O	4.497180	-0.278192	0.575650
O	2.928595	0.262386	-1.230290
O	-4.320181	1.006616	-1.354276
O	-5.717930	-0.613664	-0.729511
N	-1.093986	-0.769308	0.102419
N	-2.372547	-2.402982	1.241117
N	0.163042	-0.352775	-0.080707
C	-1.185375	-1.858587	0.952113
C	-3.406424	-0.757729	-0.157398
C	-2.179751	-0.218107	-0.442463
C	-3.459806	-1.896581	0.718976
C	0.865795	-1.176887	0.666789
C	0.108330	-2.142487	1.339234
C	-4.737438	-2.568733	1.102442
C	-4.607758	-0.141180	-0.763708
C	5.239853	-0.074746	1.798247
C	2.653169	1.432099	-2.028630
C	-5.375837	1.722273	-2.017901
C	6.227029	1.050898	1.628541
C	3.906628	2.222229	-2.304850
C	-4.766524	2.954940	-2.634638
H	-2.010366	0.631888	-1.087160
H	0.448803	-2.919378	2.002210
H	-4.517842	-3.363734	1.811607
H	-5.438240	-1.874547	1.565712
H	-5.238378	-3.005777	0.238936
H	5.745287	-1.019530	1.993911
H	4.562261	0.117751	2.631823
H	1.897595	2.045115	-1.534682
H	2.220526	1.044538	-2.949486
H	-5.829015	1.085889	-2.780790
H	-6.147850	1.986552	-1.292268
H	5.722509	2.000994	1.451732
H	6.912395	0.859907	0.802509
H	6.820073	1.150259	2.538693
H	4.668320	1.610513	-2.788945
H	4.327966	2.647425	-1.392991
H	3.666129	3.048442	-2.975390
H	-4.316167	3.602415	-1.881495
H	-4.008303	2.701511	-3.376393
H	-5.547532	3.524941	-3.138298

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	1.915388
P2	O5	1.585240
P2	O4	1.585643
P2	O3	1.640609
O3	C15	1.341588
O4	C19	1.444886
O5	C20	1.442718
O6	C18	1.322462
O6	C21	1.437697
O7	C18	1.207018
N8	N10	1.336845
N8	C13	1.334018
N8	C11	1.384507
N9	C11	1.337635
N9	C14	1.308130
N10	C15	1.315968
C11	C16	1.379904
C12	C13	1.370102
C12	C14	1.438007
C12	C18	1.480185
C13	H25	1.080193
C14	C17	1.493713
C15	C16	1.399399
C16	H26	1.076577
C17	H27	1.087733
C17	H28	1.089787
C17	H29	1.089766
C19	H30	1.089204
C19	H31	1.091345
C19	C22	1.506782
C20	H33	1.088742
C20	H32	1.091176
C20	C23	1.507237
C21	C24	1.507015
C21	H34	1.091950
C21	H35	1.091966
C22	H38	1.090849
C22	H36	1.090176
C22	H37	1.090199
C23	H40	1.090781
C23	H41	1.090913
C23	H39	1.090284
C24	H42	1.090536
C24	H43	1.090562
C24	H44	1.090205

Solvation input


CPCM Dielectric	-0.02882281Eh
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	-1825.71335770	Eh
Nuclear Repulsion	2464.54262082	Eh
Electronic Energy	-4290.25597852	Eh
One Electron Energy	-7405.96345475	Eh
Two Electron Energy	3115.70747623	Eh
Potential Energy	-3645.42537940	Eh
Kinetic Energy	1819.71202169	Eh
Virial Ratio	2.00329796
Dispersion correction	-0.019398513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04941	-0.83028	0.21913
y	14.26630	-13.14657	1.11972
z	-10.02763	8.82128	-1.20635
μ [Debye]			4.22052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.7133577	Eh
Final Single Point Energy	-1825.73275622
CPCM Dielectric	-0.02882281	Eh
Nuclear Repulsion	2464.54262082	Eh
Dispersion correction	-0.019398513	Eh

Report data

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