Tebupirimfos_CONF303_water

Title:	Tebupirimfos_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392844
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_CONF303_water
S	1.425929	-1.209492	1.962651
P	1.942157	-0.340926	0.337216
O	2.397932	1.161807	0.526576
O	0.772414	-0.295651	-0.805209
O	3.126258	-0.964094	-0.514790
N	-2.783166	-0.650070	-1.116515
N	-2.357268	0.922938	0.572323
C	-4.671397	0.390130	0.053722
C	-5.019364	1.881333	0.080385
C	-5.003699	-0.235357	1.414394
C	-5.509155	-0.290898	-1.025609
C	-3.185077	0.211953	-0.191176
C	2.746553	2.041390	-0.595178
C	-0.555388	-0.111073	-0.544554
C	-1.479677	-0.815983	-1.288072
C	-1.055724	0.772220	0.399203
C	1.800622	3.217802	-0.560100
C	4.197850	2.429064	-0.439863
C	3.196453	-2.377628	-0.819365
C	4.266676	-3.034781	0.011332
H	-4.501851	2.409410	0.879823
H	-6.091582	2.007027	0.240185
H	-4.767017	2.366661	-0.864412
H	-4.460431	0.248965	2.226228
H	-6.070735	-0.134149	1.621899
H	-4.761211	-1.299755	1.433386
H	-5.301439	0.110135	-2.018491
H	-6.567422	-0.121725	-0.818899
H	-5.350204	-1.368311	-1.057655
H	2.615791	1.501599	-1.535688
H	-1.156012	-1.523812	-2.043690
H	-0.406955	1.377335	1.022761
H	1.884004	3.767254	0.378404
H	2.044600	3.901414	-1.373423
H	0.764762	2.903515	-0.691858
H	4.369605	2.963804	0.495151
H	4.485719	3.085899	-1.260802
H	4.849439	1.555848	-0.469171
H	2.227123	-2.853517	-0.657849
H	3.422042	-2.440743	-1.882706
H	4.030855	-2.988309	1.074264
H	4.342703	-4.085200	-0.270806
H	5.240384	-2.573488	-0.153446

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	1.913880
P2	O4	1.635690
P2	O5	1.586300
P2	O3	1.581706
O3	C13	1.467493
O4	C14	1.365675
O5	C19	1.447678
N6	C15	1.325158
N6	C12	1.326977
N7	C16	1.321629
N7	C12	1.331803
C8	C12	1.516862
C8	C9	1.531495
C8	C10	1.533977
C8	C11	1.526628
C9	H23	1.091725
C9	H22	1.091323
C9	H21	1.088938
C10	H26	1.091835
C10	H25	1.091727
C10	H24	1.090313
C11	H27	1.090774
C11	H28	1.091457
C11	H29	1.089546
C13	H30	1.092260
C13	C17	1.509954
C13	C18	1.510191
C14	C15	1.379865
C14	C16	1.386081
C15	H31	1.084776
C16	H32	1.084385
C17	H35	1.090478
C17	H34	1.090112
C17	H33	1.090706
C18	H38	1.089924
C18	H36	1.090733
C18	H37	1.090065
C19	H40	1.088838
C19	H39	1.091860
C19	C20	1.505751
C20	H43	1.089977
C20	H41	1.089769
C20	H42	1.090304

Solvation input


CPCM Dielectric	-0.02555565Eh
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	-1584.18620663	Eh
Nuclear Repulsion	1997.91745125	Eh
Electronic Energy	-3582.10365787	Eh
One Electron Energy	-6144.71597554	Eh
Two Electron Energy	2562.61231766	Eh
Potential Energy	-3163.08764792	Eh
Kinetic Energy	1578.90144129	Eh
Virial Ratio	2.00334712
Dispersion correction	-0.021080743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.43412	11.80380	1.36968
y	7.90347	-7.51570	0.38777
z	-6.08266	4.00718	-2.07548
μ [Debye]			6.39705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18620663	Eh
Final Single Point Energy	-1584.20728737
CPCM Dielectric	-0.02555565	Eh
Nuclear Repulsion	1997.91745125	Eh
Dispersion correction	-0.021080743	Eh

Report data

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