Tebupirimfos_CONF289_gas

Title:	Tebupirimfos_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393168
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_CONF289_gas
S	3.549466	-0.519553	1.525169
P	1.932988	-0.309168	0.537409
O	1.923872	0.794512	-0.619156
O	0.662144	0.084448	1.466591
O	1.344080	-1.585380	-0.215299
N	-2.651372	-1.071120	0.635158
N	-2.419964	1.147330	-0.101815
C	-4.533309	-0.034796	-0.490093
C	-4.925797	1.265936	-1.185259
C	-5.480875	-0.296554	0.687408
C	-4.630404	-1.196884	-1.485900
C	-3.114069	0.028559	0.041833
C	2.855749	1.894700	-0.671244
C	-0.612829	0.069323	0.965018
C	-1.415786	-1.054513	1.089843
C	-1.177786	1.171357	0.356504
C	2.883369	2.364202	-2.110135
C	2.445419	2.984858	0.298825
C	2.191262	-2.593882	-0.777526
C	2.940269	-2.116162	-2.001653
H	-5.948700	1.187308	-1.557773
H	-4.276048	1.485516	-2.032153
H	-4.878248	2.118761	-0.508957
H	-5.228831	-1.223539	1.201090
H	-5.443695	0.516431	1.414670
H	-6.509823	-0.374971	0.331749
H	-5.649641	-1.279351	-1.867305
H	-4.364674	-2.144020	-1.018260
H	-3.969423	-1.043080	-2.340883
H	3.842955	1.517009	-0.388081
H	-1.043159	-1.952204	1.572333
H	-0.621572	2.095352	0.240263
H	3.170223	1.557444	-2.784249
H	1.910093	2.743543	-2.423563
H	3.609862	3.168710	-2.222455
H	1.454557	3.374496	0.061027
H	3.150496	3.814154	0.242979
H	2.443755	2.626966	1.328420
H	2.886314	-2.948356	-0.012855
H	1.517923	-3.412285	-1.028753
H	3.686543	-1.363688	-1.747516
H	3.465900	-2.957621	-2.453444
H	2.263164	-1.700246	-2.746622

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	1.906025
P2	O4	1.622762
P2	O3	1.598698
P2	O5	1.594396
O3	C13	1.442748
O4	C14	1.370168
O5	C19	1.432094
N6	C15	1.316695
N6	C12	1.332448
N7	C12	1.324411
N7	C16	1.324251
C8	C12	1.516971
C8	C9	1.526174
C8	C11	1.533463
C8	C10	1.533919
C9	H23	1.089475
C9	H21	1.091458
C9	H22	1.089779
C10	H24	1.089356
C10	H26	1.091502
C10	H25	1.091438
C11	H29	1.091580
C11	H28	1.089204
C11	H27	1.091382
C13	H30	1.094261
C13	C17	1.513804
C13	C18	1.515866
C14	C16	1.379835
C14	C15	1.386841
C15	H31	1.085125
C16	H32	1.084736
C17	H35	1.089789
C17	H33	1.089758
C17	H34	1.090597
C18	H37	1.089947
C18	H36	1.090951
C18	H38	1.090025
C19	H39	1.092461
C19	C20	1.512519
C19	H40	1.089167
C20	H41	1.089829
C20	H42	1.090163
C20	H43	1.089236

Total SCF energy

	Value	Units
Total Energy	-1584.17492191	Eh
Nuclear Repulsion	2020.99119219	Eh
Electronic Energy	-3605.16611411	Eh
One Electron Energy	-6190.41930570	Eh
Two Electron Energy	2585.25319160	Eh
Potential Energy	-3163.14657024	Eh
Kinetic Energy	1578.97164832	Eh
Virial Ratio	2.00329536
Dispersion correction	-0.021545634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.42206	15.88603	0.46397
y	5.77764	-5.65809	0.11956
z	-18.14516	17.11647	-1.02868
μ [Debye]			2.88441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17492191	Eh
Final Single Point Energy	-1584.19646755
Nuclear Repulsion	2020.99119219	Eh
Dispersion correction	-0.021545634	Eh

Report data

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