Tebupirimfos_CONF89_water

Title:	Tebupirimfos_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392749
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_water
S	1.583495	0.563362	1.845808
P	1.781107	-0.027624	0.031662
O	3.065938	0.447218	-0.766140
O	0.613354	0.452033	-0.998164
O	1.751273	-1.595466	-0.228650
N	-2.710332	0.943223	0.332073
N	-2.656108	-1.084119	-0.854468
C	-4.744833	-0.377400	0.223602
C	-4.878442	-0.427294	1.750455
C	-5.292131	-1.674233	-0.366037
C	-5.561892	0.800129	-0.321452
C	-3.284140	-0.169273	-0.127183
C	3.757090	1.701095	-0.498565
C	-0.706616	0.232490	-0.686648
C	-1.434313	1.145173	0.057732
C	-1.373082	-0.889527	-1.131274
C	5.130286	1.566968	-1.114407
C	2.969219	2.864269	-1.060649
C	2.309133	-2.540411	0.711046
C	3.815140	-2.472505	0.776905
H	-4.547244	0.500593	2.216079
H	-4.294192	-1.246176	2.174840
H	-5.922015	-0.585410	2.028580
H	-5.238685	-1.686157	-1.454865
H	-4.762937	-2.551904	0.005550
H	-6.341848	-1.780902	-0.087350
H	-5.473503	0.878523	-1.406747
H	-5.248636	1.748981	0.112882
H	-6.618021	0.659802	-0.084692
H	3.849985	1.805503	0.585479
H	-0.978114	2.058305	0.424187
H	-0.871164	-1.640503	-1.731586
H	5.672238	0.716470	-0.700525
H	5.072300	1.452919	-2.197802
H	5.708404	2.465707	-0.902303
H	2.802213	2.748564	-2.132304
H	3.528716	3.786378	-0.904264
H	2.004195	2.984606	-0.567235
H	1.864072	-2.371437	1.693423
H	1.976206	-3.511918	0.352578
H	4.173644	-3.281747	1.413119
H	4.267106	-2.594611	-0.207200
H	4.166511	-1.536248	1.212045

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	1.918187
P2	O4	1.629190
P2	O5	1.589585
P2	O3	1.585167
O3	C13	1.456535
O4	C14	1.373886
O5	C19	1.444700
N6	C15	1.320709
N6	C12	1.333349
N7	C16	1.326892
N7	C12	1.326767
C8	C12	1.516572
C8	C11	1.533377
C8	C9	1.533500
C8	C10	1.526101
C9	H23	1.091512
C9	H22	1.091796
C9	H21	1.089712
C10	H26	1.091307
C10	H24	1.090204
C10	H25	1.090151
C11	H27	1.091707
C11	H29	1.091401
C11	H28	1.089539
C13	H30	1.093015
C13	C17	1.510933
C13	C18	1.513160
C14	C15	1.384426
C14	C16	1.378692
C15	H31	1.084535
C16	H32	1.084556
C17	H35	1.089468
C17	H34	1.090924
C17	H33	1.090118
C18	H37	1.089852
C18	H36	1.090744
C18	H38	1.090509
C19	H39	1.091648
C19	C20	1.508975
C19	H40	1.087734
C20	H43	1.090590
C20	H41	1.090030
C20	H42	1.089792

Solvation input


CPCM Dielectric	-0.02147674Eh
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	-1584.18648955	Eh
Nuclear Repulsion	2000.89952591	Eh
Electronic Energy	-3585.08601546	Eh
One Electron Energy	-6151.14067993	Eh
Two Electron Energy	2566.05466446	Eh
Potential Energy	-3163.10473950	Eh
Kinetic Energy	1578.91824995	Eh
Virial Ratio	2.00333661
Dispersion correction	-0.020819006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.52462	8.16035	1.63573
y	-0.93679	0.73960	-0.19718
z	-0.21935	-0.22069	-0.44004
μ [Debye]			4.33460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18648955	Eh
Final Single Point Energy	-1584.20730856
CPCM Dielectric	-0.02147674	Eh
Nuclear Repulsion	2000.89952591	Eh
Dispersion correction	-0.020819006	Eh

Report data

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