Tebupirimfos_CONF49_water

Title:	Tebupirimfos_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392772
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_CONF49_water
S	1.788230	0.336353	1.764528
P	1.951984	-0.262914	-0.051707
O	1.943235	0.791333	-1.230118
O	0.739744	-1.226787	-0.564829
O	3.199147	-1.182752	-0.401393
N	-2.569800	-0.915433	0.838660
N	-2.466401	0.349158	-1.138821
C	-4.539967	0.348495	0.153645
C	-5.357068	-0.731993	0.863731
C	-5.227883	0.699463	-1.165459
C	-4.478857	1.601062	1.039951
C	-3.112983	-0.111695	-0.072675
C	2.582829	2.098379	-1.273156
C	-0.563065	-0.828515	-0.397207
C	-1.305062	-1.269517	0.681793
C	-1.200119	-0.003255	-1.303567
C	1.705363	3.125620	-0.592160
C	4.000202	2.061574	-0.743964
C	3.818472	-2.054322	0.569077
C	2.964653	-3.252876	0.902206
H	-6.384396	-0.387032	0.992025
H	-4.962968	-0.967371	1.850733
H	-5.389969	-1.656538	0.284417
H	-4.747152	1.531927	-1.676579
H	-5.246869	-0.150696	-1.849537
H	-6.262218	0.986969	-0.970379
H	-5.486626	1.977107	1.226772
H	-3.908352	2.401234	0.565333
H	-4.019795	1.386761	2.006421
H	2.612754	2.310401	-2.341943
H	-0.871262	-1.932220	1.423119
H	-0.688763	0.370934	-2.183459
H	1.686520	2.992532	0.488942
H	2.093157	4.122206	-0.804013
H	0.682371	3.079346	-0.967477
H	4.034963	1.871359	0.329618
H	4.463927	3.032164	-0.920274
H	4.603337	1.312011	-1.256183
H	4.754709	-2.358642	0.105838
H	4.056568	-1.479757	1.465868
H	2.695374	-3.816441	0.009233
H	3.532025	-3.914372	1.557107
H	2.052209	-2.974169	1.430511

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	1.919543
P2	O4	1.631524
P2	O5	1.588647
P2	O3	1.581191
O3	C13	1.455782
O4	C14	1.372599
O5	C19	1.443956
N6	C12	1.331005
N6	C15	1.322704
N7	C16	1.324691
N7	C12	1.329331
C8	C11	1.535642
C8	C10	1.528543
C8	C12	1.516337
C8	C9	1.529487
C9	H22	1.088527
C9	H21	1.091265
C9	H23	1.091545
C10	H24	1.088734
C10	H26	1.091130
C10	H25	1.091372
C11	H29	1.091204
C11	H27	1.091746
C11	H28	1.091336
C13	H30	1.090025
C13	C18	1.513389
C13	C17	1.512920
C14	C16	1.381441
C14	C15	1.381768
C15	H31	1.084860
C16	H32	1.084303
C17	H35	1.090650
C17	H34	1.090160
C17	H33	1.089426
C18	H36	1.090857
C18	H37	1.090033
C18	H38	1.089947
C19	H40	1.091352
C19	C20	1.508812
C19	H39	1.087999
C20	H42	1.090130
C20	H43	1.090568
C20	H41	1.089733

Solvation input


CPCM Dielectric	-0.02150264Eh
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	-1584.18206414	Eh
Nuclear Repulsion	2024.15089985	Eh
Electronic Energy	-3608.33296398	Eh
One Electron Energy	-6197.77627807	Eh
Two Electron Energy	2589.44331409	Eh
Potential Energy	-3163.11138969	Eh
Kinetic Energy	1578.92932555	Eh
Virial Ratio	2.00332677
Dispersion correction	-0.021672718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.89857	13.45940	1.56082
y	7.66396	-7.54631	0.11765
z	0.65827	-1.33274	-0.67448
μ [Debye]			4.33220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18206414	Eh
Final Single Point Energy	-1584.20373686
CPCM Dielectric	-0.02150264	Eh
Nuclear Repulsion	2024.15089985	Eh
Dispersion correction	-0.021672718	Eh

Report data

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