Isofenphos_CONF137_gas

Title:	Isofenphos_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382939
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_CONF137_gas
S	2.632803	2.147121	0.767042
P	1.745902	0.668652	-0.087678
O	0.207330	0.924375	-0.592257
O	2.364627	0.244836	-1.504659
O	-3.007877	-1.396083	-0.910071
O	-0.826350	-1.723615	-0.574020
N	1.592989	-0.684803	0.818239
C	2.564950	-1.138133	1.805040
C	1.833593	-1.876864	2.916078
C	3.659804	-1.991398	1.176207
C	-0.836387	1.157060	0.250412
C	-1.885332	0.236778	0.300374
C	3.041448	1.172156	-2.355797
C	-3.147183	-2.655765	-1.594691
C	-0.909308	2.344862	0.965338
C	-3.008485	0.538081	1.069459
C	-1.818873	-1.053174	-0.435030
C	-2.020514	2.609718	1.746905
C	-3.072399	1.707427	1.804031
C	-4.327198	-2.497980	-2.530729
C	-3.343267	-3.772597	-0.586461
C	2.115188	2.189143	-2.985532
H	3.019967	-0.239997	2.228249
H	0.952130	-1.382646	0.453819
H	1.077023	-1.240087	3.372216
H	2.530516	-2.190463	3.693087
H	1.339272	-2.773903	2.536251
H	4.386363	-2.308993	1.925349
H	3.241917	-2.887744	0.713974
H	4.194160	-1.435645	0.405423
H	3.829593	1.675169	-1.790314
H	3.514724	0.555838	-3.119861
H	-2.240963	-2.843007	-2.175366
H	-0.095401	3.053228	0.900126
H	-3.833360	-0.159858	1.103586
H	-2.066059	3.533925	2.307428
H	-3.943322	1.919420	2.408649
H	-4.167729	-1.682892	-3.235943
H	-4.466817	-3.413697	-3.104981
H	-5.249375	-2.302247	-1.982386
H	-3.475179	-4.721812	-1.106471
H	-4.231525	-3.599602	0.022767
H	-2.482176	-3.876502	0.072101
H	2.673021	2.789284	-3.705440
H	1.704060	2.868651	-2.239934
H	1.290991	1.708588	-3.510911

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	1.924321
P2	O3	1.639268
P2	O4	1.603208
P2	N7	1.635820
O3	C11	1.361462
O4	C13	1.429141
O5	C17	1.325512
O5	C14	1.440455
O6	C17	1.205782
N7	C8	1.457392
N7	H24	1.015129
C8	H23	1.092151
C8	C9	1.521516
C8	C10	1.523876
C9	H26	1.089857
C9	H25	1.089011
C9	H27	1.092383
C10	H29	1.091662
C10	H30	1.090186
C10	H28	1.090857
C11	C15	1.388276
C11	C12	1.396317
C12	C16	1.394184
C12	C17	1.486342
C13	H32	1.089785
C13	C22	1.512874
C13	H31	1.092687
C14	C21	1.517330
C14	C20	1.514430
C14	H33	1.092464
C15	H34	1.080962
C15	C18	1.384115
C16	C19	1.382408
C16	H35	1.081065
C18	C19	1.387031
C18	H36	1.081859
C19	H37	1.081208
C20	H38	1.089553
C20	H40	1.090597
C20	H39	1.089861
C21	H43	1.089026
C21	H42	1.090912
C21	H41	1.090330
C22	H45	1.089346
C22	H44	1.090694
C22	H46	1.089154

Total SCF energy

	Value	Units
Total Energy	-1681.49237965	Eh
Nuclear Repulsion	2322.09002385	Eh
Electronic Energy	-4003.58240349	Eh
One Electron Energy	-6925.09542291	Eh
Two Electron Energy	2921.51301941	Eh
Potential Energy	-3357.39951693	Eh
Kinetic Energy	1675.90713728	Eh
Virial Ratio	2.00333267
Dispersion correction	-0.023378900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24781	2.98263	-1.26518
y	-18.05153	17.13319	-0.91834
z	-3.00412	2.69787	-0.30625
μ [Debye]			4.04921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49237965	Eh
Final Single Point Energy	-1681.51575854
Nuclear Repulsion	2322.09002385	Eh
Dispersion correction	-0.023378900	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License