pyrazophos_CONF215_octanol

Title:	pyrazophos_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397711
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_CONF215_octanol
S	5.067952	-0.185106	-0.956555
P	3.309981	-0.036985	-0.217726
O	2.199904	-0.626400	-1.255637
O	2.819847	1.422165	0.181590
O	2.947824	-0.873480	1.082963
O	-4.312306	1.512018	0.892674
O	-5.617711	-0.291319	0.748868
N	-1.047046	-0.373117	-0.358118
N	-2.207373	-2.413429	-0.664793
N	0.160021	0.183451	-0.491645
C	-1.076338	-1.704302	-0.735837
C	-3.317654	-0.455010	0.151707
C	-2.146176	0.250342	0.075781
C	-3.302960	-1.840415	-0.238989
C	0.897022	-0.806995	-0.948584
C	0.210115	-2.009960	-1.130261
C	-4.511828	-2.716068	-0.192525
C	-4.540292	0.236520	0.621773
C	3.182907	2.601976	-0.563897
C	3.897306	-1.082914	2.151598
C	-5.408144	2.335404	1.327772
C	2.523746	2.667962	-1.920119
C	4.221075	0.178420	2.913131
C	-6.252384	2.814883	0.170390
H	-2.030807	1.291010	0.342147
H	0.592564	-2.950585	-1.487988
H	-4.237114	-3.710621	-0.536420
H	-4.914063	-2.796926	0.816840
H	-5.310959	-2.337755	-0.829527
H	4.270423	2.649308	-0.651094
H	2.861525	3.431201	0.064155
H	4.800980	-1.537031	1.739886
H	3.419305	-1.815844	2.799011
H	-6.007135	1.804327	2.068759
H	-4.930000	3.176393	1.827267
H	2.894088	1.899125	-2.599284
H	2.749418	3.635083	-2.371176
H	1.439938	2.578338	-1.846405
H	4.850612	-0.082612	3.764771
H	3.322255	0.660720	3.297323
H	4.775671	0.897683	2.309550
H	-6.787080	2.002574	-0.320495
H	-6.995100	3.521333	0.543706
H	-5.647502	3.333955	-0.573702

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	1.912660
P2	O5	1.588293
P2	O3	1.630012
P2	O4	1.590221
O3	C15	1.350703
O4	C19	1.442053
O5	C20	1.444770
O6	C18	1.323730
O6	C21	1.438101
O7	C18	1.206482
N8	N10	1.335892
N8	C11	1.384046
N8	C13	1.336060
N9	C11	1.336843
N9	C14	1.307656
N10	C15	1.316414
C11	C16	1.379840
C12	C18	1.481222
C12	C14	1.439516
C12	C13	1.369543
C13	H25	1.080394
C14	C17	1.493415
C15	C16	1.397130
C16	H26	1.076574
C17	H28	1.089564
C17	H29	1.089726
C17	H27	1.087597
C19	H31	1.088738
C19	H30	1.092032
C19	C22	1.509366
C20	C23	1.508550
C20	H32	1.091950
C20	H33	1.088492
C21	H35	1.088751
C21	H34	1.090823
C21	C24	1.510687
C22	H37	1.090735
C22	H38	1.090003
C22	H36	1.090655
C23	H40	1.089997
C23	H41	1.090516
C23	H39	1.090754
C24	H43	1.090900
C24	H44	1.090409
C24	H42	1.089364

Solvation input


CPCM Dielectric	-0.02933277Eh
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	-1825.71141574	Eh
Nuclear Repulsion	2480.36573428	Eh
Electronic Energy	-4306.07715002	Eh
One Electron Energy	-7437.44507507	Eh
Two Electron Energy	3131.36792505	Eh
Potential Energy	-3645.41916951	Eh
Kinetic Energy	1819.70775377	Eh
Virial Ratio	2.00329925
Dispersion correction	-0.020255660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.95870	11.70558	-1.25313
y	14.90741	-12.93017	1.97724
z	8.25154	-6.81437	1.43716
μ [Debye]			6.98196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71141574	Eh
Final Single Point Energy	-1825.7316714
CPCM Dielectric	-0.02933277	Eh
Nuclear Repulsion	2480.36573428	Eh
Dispersion correction	-0.020255660	Eh

Report data

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