Isofenphos_CONF75_gas

Title:	Isofenphos_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382925
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_CONF75_gas
S	2.892772	1.609917	-0.350605
P	1.548897	0.370961	0.233688
O	0.460593	0.922763	1.317028
O	0.586883	-0.165590	-0.949241
O	-2.558558	-1.122790	-0.425891
O	-1.149129	-1.354635	1.295528
N	2.083649	-0.921903	1.093361
C	3.323864	-1.625973	0.788826
C	3.844228	-2.287406	2.055871
C	3.153299	-2.629887	-0.345993
C	-0.687996	1.556285	0.961157
C	-1.820890	0.829305	0.591630
C	0.619783	0.300701	-2.300104
C	-2.598254	-2.543281	-0.651329
C	-0.706358	2.942595	0.969666
C	-2.976244	1.527182	0.247618
C	-1.785442	-0.657960	0.549922
C	-1.868861	3.617207	0.637332
C	-3.007597	2.910426	0.279189
C	-2.954694	-2.727897	-2.112253
C	-3.597815	-3.198276	0.283472
C	-0.256784	1.512593	-2.516557
H	4.041803	-0.863770	0.478119
H	1.356660	-1.476745	1.529608
H	4.798154	-2.779728	1.867040
H	3.150210	-3.047990	2.421208
H	3.989391	-1.552728	2.846462
H	2.830781	-2.138443	-1.264055
H	4.091617	-3.144063	-0.557189
H	2.408341	-3.386365	-0.090965
H	1.649854	0.518702	-2.590063
H	0.270637	-0.541101	-2.899832
H	-1.602545	-2.953264	-0.464879
H	0.194326	3.477204	1.239925
H	-3.860638	0.980112	-0.048381
H	-1.881314	4.698873	0.651242
H	-3.916334	3.435542	0.018849
H	-2.967019	-3.789338	-2.359488
H	-3.940827	-2.320189	-2.337979
H	-2.226144	-2.242439	-2.761591
H	-3.640913	-4.270008	0.086965
H	-4.599070	-2.791341	0.134705
H	-3.318480	-3.065841	1.327338
H	-1.287318	1.323188	-2.218826
H	-0.253806	1.774548	-3.575591
H	0.114318	2.373593	-1.961587

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	1.918961
P2	O4	1.616378
P2	O3	1.631722
P2	N7	1.642101
O3	C11	1.359136
O4	C13	1.429455
O5	C17	1.328904
O5	C14	1.438816
O6	C17	1.202572
N7	H24	1.013249
N7	C8	1.458283
C8	H23	1.092213
C8	C10	1.524713
C8	C9	1.521077
C9	H27	1.088971
C9	H25	1.089960
C9	H26	1.092529
C10	H29	1.090606
C10	H28	1.090125
C10	H30	1.091907
C11	C12	1.395886
C11	C15	1.386458
C12	C17	1.488272
C12	C16	1.392918
C13	C22	1.511259
C13	H32	1.090966
C13	H31	1.092084
C14	H33	1.092834
C14	C20	1.515068
C14	C21	1.517232
C15	C18	1.384543
C15	H34	1.081702
C16	C19	1.383959
C16	H35	1.081228
C18	H36	1.081827
C18	C19	1.387273
C19	H37	1.081354
C20	H40	1.089997
C20	H39	1.090705
C20	H38	1.089924
C21	H43	1.088680
C21	H42	1.090981
C21	H41	1.090450
C22	H46	1.089509
C22	H45	1.090955
C22	H44	1.089274

Total SCF energy

	Value	Units
Total Energy	-1681.48736796	Eh
Nuclear Repulsion	2391.44784533	Eh
Electronic Energy	-4072.93521329	Eh
One Electron Energy	-7063.52693938	Eh
Two Electron Energy	2990.59172610	Eh
Potential Energy	-3357.39247630	Eh
Kinetic Energy	1675.90510834	Eh
Virial Ratio	2.00333089
Dispersion correction	-0.026923194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97846	3.69790	-1.28056
y	-20.53096	19.71161	-0.81935
z	-10.91470	10.06117	-0.85353
μ [Debye]			4.43155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48736796	Eh
Final Single Point Energy	-1681.51429115
Nuclear Repulsion	2391.44784533	Eh
Dispersion correction	-0.026923194	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License