pyrazophos_CONF250_octanol

Title:	pyrazophos_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397698
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_CONF250_octanol
S	5.150298	0.142415	-0.288600
P	3.297136	0.459323	0.067892
O	2.406772	-0.668330	-0.720808
O	2.690260	1.866204	-0.340411
O	2.784548	0.405678	1.567465
O	-4.368842	1.290210	0.687836
O	-5.589305	-0.555179	0.422012
N	-0.934799	-0.478309	-0.240149
N	-2.027366	-2.440795	-0.987709
N	0.276533	0.079312	-0.134039
C	-0.901612	-1.743500	-0.800802
C	-3.251569	-0.610465	-0.047424
C	-2.085628	0.087259	0.131060
C	-3.174627	-1.922786	-0.632106
C	1.076853	-0.842033	-0.627584
C	0.427670	-2.003605	-1.062313
C	-4.376984	-2.771511	-0.888919
C	-4.526703	0.015231	0.371333
C	3.094779	2.574580	-1.530414
C	3.391025	-0.435762	2.571927
C	-5.517600	2.029198	1.137770
C	2.648438	1.897824	-2.803017
C	3.121980	-1.903716	2.352729
C	-5.080488	3.452078	1.373481
H	-2.014478	1.076853	0.558559
H	0.859206	-2.888750	-1.496986
H	-4.064355	-3.682302	-1.394583
H	-4.880965	-3.046749	0.037188
H	-5.107990	-2.260570	-1.514853
H	4.178088	2.710315	-1.514776
H	2.631154	3.554248	-1.430132
H	2.951060	-0.096795	3.508234
H	4.462932	-0.232550	2.610118
H	-6.302219	1.983330	0.379841
H	-5.904319	1.579527	2.054713
H	3.172650	0.958674	-2.981314
H	2.869968	2.557192	-3.643148
H	1.574783	1.708183	-2.802734
H	2.054373	-2.112302	2.278234
H	3.509961	-2.459103	3.207755
H	3.620102	-2.287947	1.462191
H	-5.935198	4.032908	1.721064
H	-4.303086	3.515765	2.135450
H	-4.712912	3.917750	0.458865

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	1.913564
P2	O5	1.585668
P2	O4	1.585662
P2	O3	1.639023
O3	C15	1.344451
O4	C19	1.442754
O5	C20	1.443877
O6	C21	1.438120
O6	C18	1.323127
O7	C18	1.207087
N8	N10	1.337732
N8	C11	1.384248
N8	C13	1.334942
N9	C14	1.308050
N9	C11	1.337339
N10	C15	1.316425
C11	C16	1.379505
C12	C14	1.438735
C12	C18	1.480817
C12	C13	1.370436
C13	H25	1.080331
C14	C17	1.493971
C15	C16	1.399885
C16	H26	1.076404
C17	H27	1.087646
C17	H29	1.089598
C17	H28	1.089691
C19	H30	1.091891
C19	C22	1.508886
C19	H31	1.088464
C20	C23	1.508417
C20	H32	1.088641
C20	H33	1.091668
C21	C24	1.507055
C21	H35	1.092035
C21	H34	1.091873
C22	H37	1.090716
C22	H38	1.090275
C22	H36	1.090225
C23	H40	1.090896
C23	H39	1.090340
C23	H41	1.090329
C24	H43	1.090416
C24	H42	1.090278
C24	H44	1.090177

Solvation input


CPCM Dielectric	-0.03092821Eh
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	-1825.71330261	Eh
Nuclear Repulsion	2492.88020692	Eh
Electronic Energy	-4318.59350953	Eh
One Electron Energy	-7462.25070050	Eh
Two Electron Energy	3143.65719097	Eh
Potential Energy	-3645.40436913	Eh
Kinetic Energy	1819.69106652	Eh
Virial Ratio	2.00330948
Dispersion correction	-0.020524571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92239	12.41828	-1.50412
y	7.65886	-6.29865	1.36020
z	3.47704	-2.82658	0.65046
μ [Debye]			5.41326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71330261	Eh
Final Single Point Energy	-1825.73382718
CPCM Dielectric	-0.03092821	Eh
Nuclear Repulsion	2492.88020692	Eh
Dispersion correction	-0.020524571	Eh

Report data

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