Tebupirimfos_CONF89_gas

Title:	Tebupirimfos_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393108
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_CONF89_gas
S	1.646858	0.595297	1.818941
P	1.796901	0.004082	0.003508
O	3.084643	0.456998	-0.807680
O	0.629518	0.502757	-1.010382
O	1.741560	-1.566939	-0.255473
N	-2.684022	0.926913	0.358852
N	-2.623111	-1.063523	-0.890727
C	-4.707016	-0.401741	0.222286
C	-4.823969	-0.482904	1.749709
C	-5.238722	-1.689758	-0.399582
C	-5.527553	0.789719	-0.286532
C	-3.249117	-0.174242	-0.132844
C	3.772511	1.700337	-0.542493
C	-0.682507	0.265054	-0.696401
C	-1.413642	1.146076	0.086096
C	-1.346455	-0.849131	-1.170459
C	5.124203	1.590296	-1.213629
C	2.961250	2.879354	-1.042804
C	2.186603	-2.514884	0.724605
C	3.687380	-2.507535	0.903113
H	-4.462609	0.428563	2.224130
H	-4.251068	-1.322365	2.147784
H	-5.866559	-0.627125	2.039192
H	-5.174542	-1.673444	-1.487127
H	-4.689870	-2.565206	-0.053721
H	-6.287334	-1.820326	-0.126301
H	-5.469005	0.877595	-1.372923
H	-5.180820	1.725955	0.148898
H	-6.578645	0.660549	-0.021933
H	3.906066	1.786708	0.540248
H	-0.955246	2.041343	0.492666
H	-0.838003	-1.578868	-1.792162
H	5.681594	0.731106	-0.842138
H	5.024014	1.495848	-2.295243
H	5.710695	2.485168	-1.006547
H	2.731048	2.778984	-2.103712
H	3.526758	3.800911	-0.903317
H	2.026268	2.987015	-0.493496
H	1.683102	-2.316113	1.673233
H	1.841917	-3.478855	0.352784
H	3.976217	-3.321595	1.568379
H	4.203061	-2.647081	-0.046011
H	4.030830	-1.577378	1.355756

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	1.915162
P2	O4	1.624633
P2	O5	1.593186
P2	O3	1.587904
O3	C13	1.445468
O4	C14	1.369853
O5	C19	1.434300
N6	C15	1.317685
N6	C12	1.331781
N7	C16	1.324411
N7	C12	1.325553
C8	C12	1.517677
C8	C11	1.533543
C8	C9	1.534043
C8	C10	1.525916
C9	H23	1.091602
C9	H22	1.091501
C9	H21	1.089233
C10	H26	1.091475
C10	H24	1.089559
C10	H25	1.089618
C11	H27	1.091511
C11	H29	1.091555
C11	H28	1.089202
C13	H30	1.094361
C13	C18	1.516093
C13	C17	1.513144
C14	C15	1.386744
C14	C16	1.380929
C15	H31	1.084864
C16	H32	1.085152
C17	H34	1.090343
C17	H35	1.089794
C17	H33	1.089448
C18	H37	1.090194
C18	H36	1.090226
C18	H38	1.089735
C19	H39	1.092208
C19	C20	1.511374
C19	H40	1.089174
C20	H41	1.090275
C20	H43	1.089970
C20	H42	1.089145

Total SCF energy

	Value	Units
Total Energy	-1584.17806977	Eh
Nuclear Repulsion	2005.72750826	Eh
Electronic Energy	-3589.90557803	Eh
One Electron Energy	-6160.13488841	Eh
Two Electron Energy	2570.22931038	Eh
Potential Energy	-3163.14548125	Eh
Kinetic Energy	1578.96741148	Eh
Virial Ratio	2.00330004
Dispersion correction	-0.020799623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.98910	8.24474	1.25564
y	-1.31396	1.16177	-0.15219
z	0.15695	-0.49283	-0.33588
μ [Debye]			3.32636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17806977	Eh
Final Single Point Energy	-1584.1988694
Nuclear Repulsion	2005.72750826	Eh
Dispersion correction	-0.020799623	Eh

Report data

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