pyrazophos_CONF17_octanol

Title:	pyrazophos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397719
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_CONF17_octanol
S	2.711253	1.876012	1.924049
P	3.127978	0.401857	0.776157
O	2.287748	-0.981410	1.025588
O	4.543474	-0.295263	0.947221
O	3.020980	0.630628	-0.791354
O	-4.195349	1.346457	-0.977752
O	-5.564125	-0.400155	-0.750235
N	-0.965333	-0.626709	0.210616
N	-2.192050	-2.604402	0.641434
N	0.267426	-0.115222	0.289578
C	-1.033743	-1.937217	0.653489
C	-3.252719	-0.639182	-0.222951
C	-2.050996	0.020228	-0.216306
C	-3.277665	-2.006860	0.222453
C	0.975999	-1.105596	0.788436
C	0.246331	-2.272238	1.042534
C	-4.519636	-2.836077	0.243015
C	-4.462244	0.085383	-0.674644
C	5.722773	0.440764	1.332505
C	2.305622	1.712647	-1.422478
C	-5.261033	2.187607	-1.447097
C	6.206296	1.382244	0.256730
C	1.666781	1.194311	-2.684795
C	-5.522736	2.003204	-2.923397
H	-1.904329	1.042815	-0.532749
H	0.597822	-3.207775	1.442922
H	-4.272837	-3.829886	0.609401
H	-5.281723	-2.406913	0.893116
H	-4.958254	-2.931298	-0.749808
H	6.466055	-0.326563	1.540038
H	5.523335	0.975760	2.262582
H	3.026758	2.502271	-1.638879
H	1.556008	2.118144	-0.743711
H	-6.162173	2.018494	-0.856470
H	-4.915074	3.199381	-1.242871
H	6.371876	0.865055	-0.688178
H	7.156695	1.814887	0.571476
H	5.513004	2.207611	0.089611
H	0.939992	0.411229	-2.469106
H	2.407518	0.801253	-3.381747
H	1.143595	2.011735	-3.181615
H	-6.275876	2.724258	-3.241425
H	-4.623223	2.182879	-3.512209
H	-5.898931	1.008454	-3.157291

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	1.914275
P2	O4	1.587094
P2	O5	1.587727
P2	O3	1.637568
O3	C15	1.338786
O4	C19	1.442541
O5	C20	1.442505
O6	C18	1.324166
O6	C21	1.436489
O7	C18	1.206484
N8	N10	1.336992
N8	C13	1.333962
N8	C11	1.385008
N9	C11	1.336771
N9	C14	1.308114
N10	C15	1.315969
C11	C16	1.379197
C12	C13	1.370768
C12	C14	1.438593
C12	C18	1.480531
C13	H25	1.080431
C14	C17	1.493491
C15	C16	1.399298
C16	H26	1.076609
C17	H28	1.089766
C17	H27	1.087568
C17	H29	1.089564
C19	H30	1.088269
C19	C22	1.509129
C19	H31	1.091348
C20	C23	1.506730
C20	H32	1.091042
C20	H33	1.089529
C21	H35	1.088615
C21	C24	1.510614
C21	H34	1.090639
C22	H36	1.089841
C22	H38	1.090786
C22	H37	1.090644
C23	H41	1.090292
C23	H40	1.090380
C23	H39	1.089936
C24	H43	1.090003
C24	H42	1.090083
C24	H44	1.088925

Solvation input


CPCM Dielectric	-0.02814265Eh
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	-1825.71243359	Eh
Nuclear Repulsion	2486.70510990	Eh
Electronic Energy	-4312.41754348	Eh
One Electron Energy	-7449.95989905	Eh
Two Electron Energy	3137.54235557	Eh
Potential Energy	-3645.44159052	Eh
Kinetic Energy	1819.72915693	Eh
Virial Ratio	2.00328800
Dispersion correction	-0.020463357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.96636	5.94902	-0.01734
y	10.85686	-9.42319	1.43367
z	-18.30576	16.57518	-1.73058
μ [Debye]			5.71233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71243359	Eh
Final Single Point Energy	-1825.73289694
CPCM Dielectric	-0.02814265	Eh
Nuclear Repulsion	2486.7051099	Eh
Dispersion correction	-0.020463357	Eh

Report data

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