Tebupirimfos_CONF217_water

Title:	Tebupirimfos_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392864
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_CONF217_water
S	1.958548	-0.265010	1.881642
P	1.950785	0.133545	0.004866
O	3.176476	0.941363	-0.590269
O	0.723218	1.083685	-0.501824
O	1.823784	-1.083088	-1.006709
N	-2.451391	-0.498987	-1.180751
N	-2.531556	0.479203	0.954985
C	-4.484630	-0.751600	0.119391
C	-5.361250	-0.170591	-0.995630
C	-5.088490	-0.378433	1.469713
C	-4.447003	-2.279603	-0.004026
C	-3.072337	-0.220738	-0.034423
C	3.947648	1.916304	0.169515
C	-0.566619	0.639745	-0.339068
C	-1.208734	-0.077839	-1.333475
C	-1.285089	0.909248	0.806969
C	5.221380	2.142321	-0.610578
C	3.147757	3.184364	0.370226
C	1.948612	-2.472273	-0.626981
C	0.603778	-3.067021	-0.299768
H	-6.383733	-0.538967	-0.893891
H	-5.003071	-0.454357	-1.984792
H	-5.395377	0.919605	-0.948179
H	-4.516796	-0.785829	2.303636
H	-5.158546	0.700858	1.605846
H	-6.099552	-0.784034	1.535785
H	-5.450819	-2.688155	0.126001
H	-3.806634	-2.724998	0.760008
H	-4.082049	-2.599933	-0.979446
H	4.184475	1.469536	1.138466
H	-0.711758	-0.303979	-2.270599
H	-0.854073	1.487853	1.616375
H	5.864261	2.826931	-0.058171
H	5.772080	1.212909	-0.755121
H	5.019378	2.585313	-1.586722
H	3.764516	3.918667	0.888488
H	2.260850	3.018924	0.982761
H	2.840839	3.615716	-0.583229
H	2.398146	-2.962636	-1.488610
H	2.638488	-2.569155	0.212217
H	-0.086894	-2.988136	-1.139230
H	0.731454	-4.126105	-0.073130
H	0.153693	-2.590769	0.571479

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	1.918644
P2	O4	1.632918
P2	O3	1.584006
P2	O5	1.587328
O3	C13	1.456876
O4	C14	1.373773
O5	C19	1.445548
N6	C12	1.333066
N6	C15	1.320942
N7	C12	1.327136
N7	C16	1.326849
C8	C10	1.525539
C8	C11	1.533441
C8	C12	1.516590
C8	C9	1.532745
C9	H23	1.091762
C9	H22	1.089613
C9	H21	1.091569
C10	H25	1.090096
C10	H24	1.090061
C10	H26	1.091386
C11	H29	1.089609
C11	H28	1.091878
C11	H27	1.091544
C13	H30	1.092957
C13	C18	1.512642
C13	C17	1.510636
C14	C15	1.384227
C14	C16	1.379214
C15	H31	1.084586
C16	H32	1.084295
C17	H33	1.089560
C17	H34	1.089940
C17	H35	1.090827
C18	H36	1.090040
C18	H37	1.090492
C18	H38	1.090568
C19	H39	1.088550
C19	C20	1.506443
C19	H40	1.090673
C20	H41	1.089930
C20	H42	1.090562
C20	H43	1.090167

Solvation input


CPCM Dielectric	-0.02103589Eh
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	-1584.18573177	Eh
Nuclear Repulsion	2020.55496323	Eh
Electronic Energy	-3604.74069499	Eh
One Electron Energy	-6190.32114740	Eh
Two Electron Energy	2585.58045240	Eh
Potential Energy	-3163.10739337	Eh
Kinetic Energy	1578.92166160	Eh
Virial Ratio	2.00333397
Dispersion correction	-0.021743288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.25937	14.37871	1.11934
y	-4.09254	4.02636	-0.06618
z	-1.50314	0.88003	-0.62311
μ [Debye]			3.26060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18573177	Eh
Final Single Point Energy	-1584.20747506
CPCM Dielectric	-0.02103589	Eh
Nuclear Repulsion	2020.55496323	Eh
Dispersion correction	-0.021743288	Eh

Report data

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