Tebupirimfos_CONF32_water

Title:	Tebupirimfos_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392836
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF32_water
S	1.817467	-0.367693	1.840793
P	1.936716	-0.299855	-0.075284
O	1.875672	1.097425	-0.815767
O	0.720723	-1.063317	-0.855583
O	3.183837	-1.015271	-0.751224
N	-2.476819	0.588447	-1.138345
N	-2.557421	-0.917178	0.664818
C	-4.537850	0.431750	0.130502
C	-4.569337	1.946061	0.367015
C	-5.140683	-0.271802	1.342448
C	-5.371366	0.090246	-1.110493
C	-3.104424	0.004459	-0.117885
C	2.488598	2.358719	-0.411224
C	-0.576681	-0.695674	-0.596418
C	-1.223349	0.246707	-1.376086
C	-1.300117	-1.268004	0.429808
C	1.621356	3.056443	0.613201
C	3.925477	2.186263	0.030514
C	3.870411	-2.133025	-0.144751
C	3.088658	-3.417434	-0.258346
H	-5.595645	2.273257	0.542150
H	-4.185963	2.499606	-0.489350
H	-3.978796	2.224309	1.242040
H	-5.161693	-1.354732	1.222643
H	-4.597941	-0.045597	2.260404
H	-6.169761	0.064890	1.477475
H	-6.410368	0.385041	-0.953958
H	-5.357732	-0.982026	-1.315215
H	-5.008884	0.608462	-1.997790
H	2.472962	2.931776	-1.338393
H	-0.721302	0.721937	-2.211844
H	-0.863232	-2.029219	1.065932
H	1.630270	2.543470	1.573819
H	1.999805	4.067349	0.766374
H	0.590223	3.137639	0.268568
H	4.006757	1.629714	0.964686
H	4.356106	3.173318	0.198373
H	4.526584	1.691033	-0.731416
H	4.813283	-2.200558	-0.683495
H	4.092078	-1.895404	0.897092
H	2.839880	-3.645431	-1.294388
H	3.700920	-4.233318	0.126346
H	2.169436	-3.392942	0.327350

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	1.920982
P2	O3	1.582540
P2	O4	1.634130
P2	O5	1.588718
O3	C13	1.459519
O4	C14	1.373166
O5	C19	1.445188
N6	C15	1.320793
N6	C12	1.332767
N7	C16	1.326319
N7	C12	1.327121
C8	C11	1.533441
C8	C9	1.532993
C8	C12	1.516240
C8	C10	1.525518
C9	H22	1.089380
C9	H21	1.091347
C9	H23	1.091709
C10	H25	1.090129
C10	H26	1.091144
C10	H24	1.089739
C11	H29	1.089604
C11	H27	1.091299
C11	H28	1.091725
C13	C18	1.513108
C13	H30	1.090083
C13	C17	1.512737
C14	C16	1.379877
C14	C15	1.383526
C15	H31	1.084613
C16	H32	1.083961
C17	H35	1.090229
C17	H34	1.090237
C17	H33	1.089040
C18	H37	1.089906
C18	H38	1.089550
C18	H36	1.090427
C19	H40	1.091346
C19	C20	1.507895
C19	H39	1.088032
C20	H41	1.089613
C20	H42	1.090192
C20	H43	1.090233

Solvation input


CPCM Dielectric	-0.02114775Eh
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	-1584.18206399	Eh
Nuclear Repulsion	2023.35349963	Eh
Electronic Energy	-3607.53556362	Eh
One Electron Energy	-6196.20130453	Eh
Two Electron Energy	2588.66574091	Eh
Potential Energy	-3163.10352023	Eh
Kinetic Energy	1578.92145624	Eh
Virial Ratio	2.00333177
Dispersion correction	-0.021440895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85585	13.41959	1.56375
y	8.10492	-7.72498	0.37994
z	1.77488	-2.45120	-0.67632
μ [Debye]			4.43693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18206399	Eh
Final Single Point Energy	-1584.20350489
CPCM Dielectric	-0.02114775	Eh
Nuclear Repulsion	2023.35349963	Eh
Dispersion correction	-0.021440895	Eh

Report data

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