pyrazophos_CONF246_octanol

Title:	pyrazophos_CONF246_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397702
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_CONF246_octanol
S	4.766314	1.805666	-0.170332
P	3.414797	0.553600	0.338692
O	1.944967	1.250795	0.371126
O	3.471569	-0.057943	1.802133
O	3.234220	-0.741638	-0.569228
O	-5.052432	1.007023	-0.957317
O	-5.767566	-0.985573	-0.251622
N	-1.276041	0.371390	0.091740
N	-1.788451	-1.713106	1.089433
N	-0.258284	1.207299	-0.135653
C	-0.897035	-0.766276	0.780393
C	-3.475697	-0.391982	0.022041
C	-2.543671	0.565353	-0.282389
C	-3.038719	-1.562576	0.735870
C	0.766145	0.597563	0.422558
C	0.456705	-0.635237	1.011948
C	-3.957792	-2.673049	1.126809
C	-4.880181	-0.181024	-0.399015
C	4.709194	-0.414728	2.454264
C	3.456708	-0.730962	-1.996341
C	-6.354242	1.357658	-1.457442
C	5.357384	-1.637488	1.854614
C	2.365716	-0.015253	-2.753974
C	-6.614264	0.774888	-2.826647
H	-2.748574	1.482857	-0.814679
H	1.095609	-1.327053	1.532399
H	-3.389317	-3.423143	1.671844
H	-4.769123	-2.322746	1.764172
H	-4.410892	-3.147362	0.256864
H	4.427942	-0.591410	3.490789
H	5.384394	0.442981	2.430733
H	3.497121	-1.782736	-2.274020
H	4.434214	-0.290301	-2.202180
H	-7.123532	1.062291	-0.742720
H	-6.340969	2.445550	-1.500563
H	5.737134	-1.456011	0.848619
H	4.669434	-2.482452	1.823752
H	6.207283	-1.922277	2.476071
H	2.349601	1.055547	-2.547483
H	1.381842	-0.431109	-2.535262
H	2.547390	-0.136373	-3.822826
H	-6.656233	-0.313693	-2.815560
H	-7.577350	1.138683	-3.187110
H	-5.853487	1.087193	-3.542595

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	1.911380
P2	O4	1.587094
P2	O3	1.627124
P2	O5	1.592033
O3	C15	1.348695
O4	C19	1.443706
O5	C20	1.444391
O6	C21	1.437977
O6	C18	1.323944
O7	C18	1.206845
N8	C13	1.335844
N8	N10	1.336518
N8	C11	1.382813
N9	C14	1.307989
N9	C11	1.336643
N10	C15	1.316371
C11	C16	1.379638
C12	C14	1.439025
C12	C18	1.481340
C12	C13	1.370343
C13	H25	1.080339
C14	C17	1.493546
C15	C16	1.401046
C16	H26	1.075954
C17	H27	1.087597
C17	H28	1.089588
C17	H29	1.089531
C19	H31	1.091839
C19	C22	1.508268
C19	H30	1.088441
C20	H32	1.088562
C20	H33	1.091819
C20	C23	1.508811
C21	H35	1.088827
C21	C24	1.510614
C21	H34	1.090815
C22	H38	1.090707
C22	H37	1.090042
C22	H36	1.090491
C23	H41	1.090926
C23	H39	1.090647
C23	H40	1.090312
C24	H43	1.090786
C24	H44	1.090366
C24	H42	1.089446

Solvation input


CPCM Dielectric	-0.02999823Eh
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	-1825.71280561	Eh
Nuclear Repulsion	2466.54782096	Eh
Electronic Energy	-4292.26062658	Eh
One Electron Energy	-7409.41561319	Eh
Two Electron Energy	3117.15498661	Eh
Potential Energy	-3645.40511176	Eh
Kinetic Energy	1819.69230615	Eh
Virial Ratio	2.00330853
Dispersion correction	-0.020778808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65606	8.78326	-0.87280
y	-10.83033	9.92060	-0.90972
z	-9.40206	8.66751	-0.73455
μ [Debye]			3.70871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71280561	Eh
Final Single Point Energy	-1825.73358442
CPCM Dielectric	-0.02999823	Eh
Nuclear Repulsion	2466.54782096	Eh
Dispersion correction	-0.020778808	Eh

Report data

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