Isofenphos_CONF144_water

Title:	Isofenphos_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382892
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_CONF144_water
S	2.188902	2.363927	-1.161975
P	1.538003	0.796705	-0.249765
O	0.577496	1.093681	1.048320
O	0.513061	-0.131377	-1.060835
O	-2.460396	-1.239677	-0.059618
O	-0.971628	-1.230757	1.613346
N	2.715707	-0.165789	0.342284
C	2.529949	-1.436424	1.048922
C	3.595061	-2.418071	0.589478
C	2.556054	-1.246404	2.557401
C	-0.669116	1.649147	0.897642
C	-1.790895	0.832148	0.749101
C	0.584636	-0.329489	-2.483576
C	-2.537174	-2.689021	-0.092659
C	-0.791913	3.028959	0.892090
C	-3.039234	1.429908	0.587047
C	-1.674485	-0.648434	0.819462
C	-2.045158	3.606350	0.752363
C	-3.169501	2.808900	0.595856
C	-1.400423	-3.245573	-0.923943
C	-3.895478	-3.022718	-0.666283
C	1.682712	-1.283775	-2.881807
H	1.557157	-1.833828	0.756598
H	3.617488	0.275026	0.468446
H	3.536343	-2.592249	-0.484827
H	3.471791	-3.376012	1.094529
H	4.595231	-2.046096	0.820579
H	2.410952	-2.200277	3.065242
H	3.517342	-0.840781	2.877959
H	1.773644	-0.567256	2.893203
H	-0.392102	-0.724958	-2.758397
H	0.705856	0.637107	-2.976787
H	-2.472459	-3.066690	0.929111
H	0.090778	3.644142	1.002158
H	-3.920433	0.813472	0.470087
H	-2.139004	4.683993	0.758352
H	-4.146753	3.257710	0.482446
H	-0.424223	-3.021532	-0.494646
H	-1.492408	-4.330694	-0.974831
H	-1.433312	-2.859253	-1.943318
H	-4.699016	-2.608142	-0.058094
H	-4.021221	-4.104860	-0.687568
H	-4.004043	-2.653535	-1.686634
H	1.589318	-2.239614	-2.365084
H	2.673685	-0.874306	-2.686009
H	1.611907	-1.475400	-3.953057

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	1.926650
P2	N7	1.632147
P2	O4	1.603021
P2	O3	1.641887
O3	C11	1.373058
O4	C13	1.438250
O5	C14	1.451752
O5	C17	1.319093
O6	C17	1.209694
N7	H24	1.011654
N7	C8	1.465727
C8	H23	1.090737
C8	C10	1.520624
C8	C9	1.519600
C9	H25	1.089916
C9	H27	1.091839
C9	H26	1.089919
C10	H28	1.090335
C10	H29	1.091495
C10	H30	1.089115
C11	C12	1.395686
C11	C15	1.385277
C12	C17	1.486817
C12	C16	1.393531
C13	H32	1.091906
C13	C22	1.508317
C13	H31	1.089008
C14	C21	1.511750
C14	H33	1.091254
C14	C20	1.514261
C15	H34	1.081531
C15	C18	1.386913
C16	C19	1.385159
C16	H35	1.081751
C18	H36	1.081738
C18	C19	1.387288
C19	H37	1.081348
C20	H39	1.090201
C20	H40	1.090619
C20	H38	1.089705
C21	H41	1.089697
C21	H43	1.090504
C21	H42	1.089631
C22	H45	1.089968
C22	H46	1.090555
C22	H44	1.090575

Solvation input


CPCM Dielectric	-0.03349557Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.50173456	Eh
Nuclear Repulsion	2394.58401247	Eh
Electronic Energy	-4076.08574704	Eh
One Electron Energy	-7071.34941676	Eh
Two Electron Energy	2995.26366972	Eh
Potential Energy	-3357.35279704	Eh
Kinetic Energy	1675.85106247	Eh
Virial Ratio	2.00337182
Dispersion correction	-0.027639323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.45506	-1.41447	-0.95942
y	-27.80202	26.01658	-1.78545
z	-5.35186	4.56218	-0.78968
μ [Debye]			5.52915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.50173456	Eh
Final Single Point Energy	-1681.52937389
CPCM Dielectric	-0.03349557	Eh
Nuclear Repulsion	2394.58401247	Eh
Dispersion correction	-0.027639323	Eh

Report data

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