Isofenphos_CONF116_octanol

Title:	Isofenphos_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382922
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF116_octanol
S	2.772851	1.755588	1.344447
P	1.602441	0.634925	0.301709
O	0.137426	0.391837	0.996088
O	1.113083	1.213223	-1.106884
O	-3.030133	-1.404226	-0.680459
O	-0.824122	-1.250685	-0.996688
N	2.187428	-0.869259	-0.005846
C	2.987232	-1.646685	0.945122
C	2.136003	-2.236155	2.061526
C	3.735281	-2.724788	0.177773
C	-0.970321	1.141014	0.722745
C	-2.009453	0.575145	-0.018931
C	1.936935	2.069988	-1.915752
C	-3.087366	-2.734329	-1.252143
C	-1.087771	2.418027	1.249970
C	-3.174618	1.317286	-0.211236
C	-1.868110	-0.781395	-0.609717
C	-2.244077	3.148220	1.026871
C	-3.288611	2.600547	0.294934
C	-4.498339	-2.909021	-1.769267
C	-2.716951	-3.758348	-0.196717
C	3.077587	1.332897	-2.575169
H	3.715922	-0.959797	1.380208
H	1.576682	-1.440218	-0.581656
H	1.666554	-1.455287	2.661804
H	2.744019	-2.843693	2.733141
H	1.345289	-2.872126	1.657529
H	4.381669	-3.290998	0.848873
H	3.044029	-3.430707	-0.289216
H	4.358701	-2.292633	-0.605872
H	1.258371	2.482508	-2.661505
H	2.306458	2.898124	-1.306178
H	-2.385835	-2.790309	-2.087855
H	-0.279370	2.830151	1.840707
H	-3.993342	0.898693	-0.780912
H	-2.330028	4.146892	1.434802
H	-4.192976	3.168780	0.124183
H	-4.741732	-2.162870	-2.527002
H	-4.597335	-3.891894	-2.230428
H	-5.234211	-2.841363	-0.965706
H	-1.702650	-3.616369	0.177671
H	-2.769146	-4.759767	-0.625457
H	-3.405928	-3.720158	0.649316
H	2.723385	0.479053	-3.153891
H	3.812354	0.981740	-1.850295
H	3.587745	2.011619	-3.259654

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	1.926927
P2	O3	1.639367
P2	N7	1.642976
P2	O4	1.599386
O3	C11	1.364949
O4	C13	1.437722
O5	C14	1.448887
O5	C17	1.320311
O6	C17	1.208259
N7	C8	1.465748
N7	H24	1.015166
C8	C9	1.522637
C8	H23	1.091835
C8	C10	1.520101
C9	H26	1.090804
C9	H25	1.091087
C9	H27	1.092200
C10	H30	1.090647
C10	H28	1.090315
C10	H29	1.092808
C11	C15	1.386551
C11	C12	1.396455
C12	C16	1.394763
C12	C17	1.486340
C13	H31	1.089389
C13	C22	1.509709
C13	H32	1.092674
C14	C20	1.512871
C14	H33	1.092563
C14	C21	1.516491
C15	H34	1.082741
C15	C18	1.385640
C16	C19	1.384183
C16	H35	1.081693
C18	C19	1.388067
C18	H36	1.082193
C19	H37	1.081629
C20	H40	1.091694
C20	H38	1.090937
C20	H39	1.090188
C21	H42	1.090588
C21	H41	1.090473
C21	H43	1.091751
C22	H45	1.090246
C22	H44	1.090609
C22	H46	1.090617

Solvation input


CPCM Dielectric	-0.02353844Eh
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	-1681.51031470	Eh
Nuclear Repulsion	2331.58743499	Eh
Electronic Energy	-4013.09774969	Eh
One Electron Energy	-6945.39469077	Eh
Two Electron Energy	2932.29694108	Eh
Potential Energy	-3357.35634234	Eh
Kinetic Energy	1675.84602764	Eh
Virial Ratio	2.00337996
Dispersion correction	-0.023942472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41741	-1.18347	-1.60088
y	-21.59772	20.60043	-0.99729
z	-8.50580	7.17795	-1.32785
μ [Debye]			5.86302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.5103147	Eh
Final Single Point Energy	-1681.53425717
CPCM Dielectric	-0.02353844	Eh
Nuclear Repulsion	2331.58743499	Eh
Dispersion correction	-0.023942472	Eh

Report data

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