Tebupirimfos_CONF90_gas

Title:	Tebupirimfos_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393107
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_CONF90_gas
S	1.621047	0.547627	1.862258
P	1.786658	0.014800	0.030817
O	3.078328	0.502506	-0.755018
O	0.619936	0.534571	-0.973488
O	1.743076	-1.546715	-0.279983
N	-2.621957	-1.056893	-0.945305
N	-2.702539	0.869404	0.399365
C	-4.719701	-0.455289	0.175680
C	-4.858493	-0.603673	1.696115
C	-5.240033	-1.715125	-0.510555
C	-5.534862	0.757110	-0.291490
C	-3.258848	-0.208324	-0.150867
C	3.754890	1.740031	-0.439176
C	-0.691215	0.272264	-0.675341
C	-1.344679	-0.822421	-1.205337
C	-1.432379	1.109693	0.144904
C	5.119176	1.659514	-1.089508
C	2.943532	2.928959	-0.915868
C	2.249688	-2.514333	0.648758
C	3.755693	-2.467205	0.775567
H	-5.905108	-0.759114	1.964227
H	-4.503369	0.285371	2.215726
H	-4.291808	-1.460617	2.064570
H	-4.694280	-2.604160	-0.195783
H	-6.292225	-1.859094	-0.258886
H	-5.159613	-1.650486	-1.595207
H	-5.190975	1.673938	0.185747
H	-6.588572	0.618926	-0.042685
H	-5.465175	0.889480	-1.372782
H	3.869642	1.792669	0.647943
H	-0.828275	-1.519612	-1.856929
H	-0.983071	1.987316	0.597500
H	5.038400	1.603297	-2.175493
H	5.696407	2.549703	-0.840463
H	5.675647	0.790744	-0.738963
H	2.742180	2.865450	-1.985507
H	3.495088	3.850099	-0.727371
H	1.993139	3.006720	-0.388326
H	1.774312	-2.364312	1.620847
H	1.920787	-3.474805	0.254454
H	4.241176	-2.555427	-0.195591
H	4.088671	-1.544453	1.250649
H	4.091460	-3.295526	1.399673

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	1.914552
P2	O4	1.624817
P2	O5	1.592741
P2	O3	1.588649
O3	C13	1.445324
O4	C14	1.369968
O5	C19	1.433702
N6	C15	1.324399
N6	C12	1.325455
N7	C16	1.317496
N7	C12	1.331816
C8	C12	1.517141
C8	C11	1.533834
C8	C9	1.533950
C8	C10	1.526057
C9	H21	1.091535
C9	H23	1.091441
C9	H22	1.089269
C10	H25	1.091408
C10	H26	1.089548
C10	H24	1.089638
C11	H29	1.091591
C11	H28	1.091469
C11	H27	1.089306
C13	H30	1.094425
C13	C18	1.516274
C13	C17	1.513503
C14	C16	1.386872
C14	C15	1.380669
C15	H31	1.085044
C16	H32	1.084870
C17	H35	1.089634
C17	H33	1.090435
C17	H34	1.089796
C18	H36	1.090277
C18	H37	1.090066
C18	H38	1.089768
C19	H39	1.092449
C19	C20	1.512069
C19	H40	1.089109
C20	H42	1.089976
C20	H43	1.090121
C20	H41	1.089323

Total SCF energy

	Value	Units
Total Energy	-1584.17811110	Eh
Nuclear Repulsion	2005.70064391	Eh
Electronic Energy	-3589.87875501	Eh
One Electron Energy	-6160.08123761	Eh
Two Electron Energy	2570.20248260	Eh
Potential Energy	-3163.14842120	Eh
Kinetic Energy	1578.97031010	Eh
Virial Ratio	2.00329823
Dispersion correction	-0.020833485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75493	8.04361	1.28868
y	-1.28359	1.15633	-0.12726
z	-0.18754	-0.15606	-0.34359
μ [Debye]			3.40538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1781111	Eh
Final Single Point Energy	-1584.19894458
Nuclear Repulsion	2005.70064391	Eh
Dispersion correction	-0.020833485	Eh

Report data

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