Tebupirimfos_CONF402_water

Title:	Tebupirimfos_CONF402_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392806
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_CONF402_water
S	3.510675	-0.378639	1.643398
P	1.926014	-0.161823	0.593343
O	1.647690	1.236327	-0.102836
O	0.601578	-0.333278	1.522070
O	1.699339	-1.162057	-0.627924
N	-2.539846	1.095126	0.460786
N	-2.559938	-1.209855	-0.000830
C	-4.525388	0.150918	-0.560628
C	-5.438887	0.652672	0.563830
C	-5.078022	-1.163534	-1.102716
C	-4.496216	1.181941	-1.694678
C	-3.123824	-0.008563	-0.006019
C	2.709671	2.079059	-0.642308
C	-0.657645	-0.221513	0.978577
C	-1.317026	0.994025	0.947654
C	-1.331911	-1.319448	0.489555
C	3.348363	1.431451	-1.851519
C	2.064855	3.406925	-0.961874
C	2.035618	-2.566487	-0.521029
C	3.353381	-2.843826	-1.197550
H	-5.101489	1.608467	0.964057
H	-5.483954	-0.061805	1.388315
H	-6.453907	0.789224	0.186726
H	-4.475297	-1.555540	-1.922506
H	-5.140899	-1.933914	-0.334068
H	-6.086163	-0.998306	-1.486546
H	-4.152205	2.156964	-1.351034
H	-5.498623	1.309374	-2.106670
H	-3.842425	0.859575	-2.507377
H	3.455247	2.210545	0.146069
H	-0.851712	1.893776	1.335704
H	-0.882877	-2.307050	0.502264
H	4.086207	2.114229	-2.273089
H	3.872087	0.508033	-1.601047
H	2.608970	1.216709	-2.624189
H	1.309407	3.306114	-1.742662
H	2.826357	4.099429	-1.319357
H	1.600374	3.849021	-0.080453
H	2.057820	-2.877011	0.525488
H	1.219788	-3.100783	-1.005774
H	4.172993	-2.323577	-0.702489
H	3.559918	-3.913558	-1.154551
H	3.332121	-2.548500	-2.246448

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	1.913315
P2	O4	1.626672
P2	O5	1.594786
P2	O3	1.586491
O3	C13	1.459120
O4	C14	1.376052
O5	C19	1.448079
N6	C15	1.320057
N6	C12	1.333067
N7	C16	1.326853
N7	C12	1.327063
C8	C11	1.532948
C8	C9	1.533181
C8	C10	1.525466
C8	C12	1.515720
C9	H21	1.089754
C9	H23	1.091384
C9	H22	1.091918
C10	H24	1.090414
C10	H26	1.091318
C10	H25	1.090073
C11	H27	1.089543
C11	H29	1.091715
C11	H28	1.091236
C13	C18	1.510344
C13	H30	1.093028
C13	C17	1.513114
C14	C16	1.378129
C14	C15	1.383211
C15	H31	1.084736
C16	H32	1.084966
C17	H34	1.090745
C17	H33	1.090101
C17	H35	1.090796
C18	H38	1.089997
C18	H37	1.089606
C18	H36	1.091098
C19	H39	1.091841
C19	C20	1.507016
C19	H40	1.089049
C20	H41	1.089729
C20	H42	1.090336
C20	H43	1.089888

Solvation input


CPCM Dielectric	-0.02381825Eh
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	-1584.18567170	Eh
Nuclear Repulsion	2013.80393137	Eh
Electronic Energy	-3597.98960307	Eh
One Electron Energy	-6176.49122529	Eh
Two Electron Energy	2578.50162222	Eh
Potential Energy	-3163.10870713	Eh
Kinetic Energy	1578.92303543	Eh
Virial Ratio	2.00333305
Dispersion correction	-0.021418397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82578	15.10462	0.27884
y	4.00856	-4.08563	-0.07707
z	-19.02281	17.65184	-1.37098
μ [Debye]			3.56148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1856717	Eh
Final Single Point Energy	-1584.2070901
CPCM Dielectric	-0.02381825	Eh
Nuclear Repulsion	2013.80393137	Eh
Dispersion correction	-0.021418397	Eh

Report data

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