pyrazophos_CONF256_octanol

Title:	pyrazophos_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397695
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_CONF256_octanol
S	5.018398	-0.760597	-0.012758
P	3.191780	-0.196396	0.085541
O	2.205633	-1.468189	-0.190571
O	2.709637	0.931461	-0.924194
O	2.645887	0.328253	1.478622
O	-4.282805	1.574817	0.401350
O	-5.744924	-0.087114	0.152738
N	-1.095306	-0.745572	-0.088567
N	-2.414388	-2.660856	-0.521739
N	0.174259	-0.341230	0.017917
C	-1.211866	-2.091804	-0.387015
C	-3.413370	-0.537732	-0.041205
C	-2.170752	0.026119	0.082374
C	-3.493208	-1.939262	-0.359037
C	0.860607	-1.438986	-0.213442
C	0.078810	-2.569963	-0.476794
C	-4.786985	-2.667168	-0.526786
C	-4.606180	0.311646	0.175256
C	3.180181	1.021281	-2.287052
C	3.434102	1.145246	2.371073
C	-5.344393	2.512756	0.654857
C	4.191577	2.130242	-2.421087
C	3.565840	2.569329	1.891425
C	-4.714153	3.857753	0.909031
H	-1.980054	1.063211	0.318267
H	0.403656	-3.573568	-0.692883
H	-4.576248	-3.702263	-0.785871
H	-5.380276	-2.653812	0.387003
H	-5.398485	-2.229964	-1.315730
H	2.293581	1.218524	-2.889160
H	3.598456	0.067176	-2.614618
H	4.412628	0.682501	2.514021
H	2.901927	1.103010	3.319694
H	-6.012614	2.550291	-0.207641
H	-5.923809	2.184351	1.519891
H	3.784107	3.085430	-2.087058
H	4.468971	2.235917	-3.470717
H	5.098675	1.916625	-1.855316
H	4.181915	2.651462	0.995443
H	4.048180	3.157096	2.673497
H	2.592746	3.017652	1.690441
H	-5.500936	4.585868	1.107061
H	-4.054702	3.837927	1.777093
H	-4.146856	4.208567	0.046373

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	1.914293
P2	O3	1.632845
P2	O5	1.585538
P2	O4	1.588738
O3	C15	1.345537
O4	C19	1.444597
O5	C20	1.444032
O6	C21	1.439085
O6	C18	1.323363
O7	C18	1.206754
N8	N10	1.336648
N8	C13	1.334658
N8	C11	1.383835
N9	C11	1.337172
N9	C14	1.308061
N10	C15	1.315169
C11	C16	1.379326
C12	C13	1.370146
C12	C14	1.439332
C12	C18	1.480234
C13	H25	1.080542
C14	C17	1.493936
C15	C16	1.399882
C16	H26	1.076774
C17	H27	1.087638
C17	H29	1.089730
C17	H28	1.089579
C19	H31	1.092048
C19	C22	1.506878
C19	H30	1.089724
C20	H33	1.088520
C20	C23	1.508453
C20	H32	1.091824
C21	C24	1.506925
C21	H35	1.091722
C21	H34	1.091710
C22	H37	1.090797
C22	H38	1.090209
C22	H36	1.090867
C23	H39	1.090449
C23	H40	1.090761
C23	H41	1.090092
C24	H43	1.090321
C24	H42	1.090135
C24	H44	1.090447

Solvation input


CPCM Dielectric	-0.03100264Eh
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	-1825.71277207	Eh
Nuclear Repulsion	2467.53170473	Eh
Electronic Energy	-4293.24447680	Eh
One Electron Energy	-7411.63101471	Eh
Two Electron Energy	3118.38653792	Eh
Potential Energy	-3645.40910279	Eh
Kinetic Energy	1819.69633072	Eh
Virial Ratio	2.00330629
Dispersion correction	-0.019583722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68126	6.62198	-1.05928
y	24.45885	-21.79576	2.66309
z	0.26473	-0.23710	0.02763
μ [Debye]			7.28521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71277207	Eh
Final Single Point Energy	-1825.73235579
CPCM Dielectric	-0.03100264	Eh
Nuclear Repulsion	2467.53170473	Eh
Dispersion correction	-0.019583722	Eh

Report data

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