Tebupirimfos_CONF451_octanol

Title:	Tebupirimfos_CONF451_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392963
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_CONF451_octanol
S	2.110068	0.641458	2.229241
P	2.006331	-0.368094	0.606069
O	1.864048	0.439879	-0.753207
O	0.752165	-1.407236	0.479565
O	3.219766	-1.369075	0.424403
N	-2.536572	-0.121176	1.244795
N	-2.286241	-0.259173	-1.087098
C	-4.367780	0.627638	-0.211287
C	-5.053450	0.965970	1.109185
C	-5.215774	-0.399947	-0.970922
C	-4.239573	1.901450	-1.055257
C	-2.981251	0.049784	0.007316
C	1.969146	1.881953	-0.901650
C	-0.515837	-0.914777	0.324307
C	-1.310897	-0.601125	1.408375
C	-1.064745	-0.734531	-0.935241
C	2.722083	2.133297	-2.187826
C	0.579628	2.479074	-0.894692
C	3.327881	-2.300957	-0.679133
C	4.770971	-2.711084	-0.806357
H	-4.499285	1.710001	1.682868
H	-5.183527	0.087337	1.741871
H	-6.044609	1.377505	0.909225
H	-6.214606	0.000928	-1.154855
H	-4.776585	-0.652783	-1.936213
H	-5.331912	-1.324060	-0.400875
H	-5.225726	2.337663	-1.226363
H	-3.793062	1.698292	-2.028864
H	-3.627838	2.655441	-0.555219
H	2.541288	2.274899	-0.057584
H	-0.958739	-0.746523	2.424356
H	-0.505176	-0.988291	-1.830267
H	3.716695	1.686682	-2.161638
H	2.183938	1.734542	-3.049645
H	2.843676	3.206555	-2.336255
H	0.649279	3.563796	-0.986300
H	0.053024	2.261643	0.035841
H	-0.020010	2.110256	-1.728792
H	2.693790	-3.163286	-0.468575
H	2.979520	-1.835935	-1.603191
H	4.862504	-3.435084	-1.616654
H	5.411324	-1.860939	-1.042372
H	5.136649	-3.184448	0.105298

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	1.914326
P2	O3	1.587670
P2	O5	1.583474
P2	O4	1.633631
O3	C13	1.453499
O4	C14	1.369106
O5	C19	1.448408
N6	C15	1.326419
N6	C12	1.326017
N7	C16	1.319499
N7	C12	1.332755
C8	C12	1.517948
C8	C11	1.533401
C8	C9	1.525863
C8	C10	1.533646
C9	H21	1.090776
C9	H23	1.091669
C9	H22	1.090508
C10	H24	1.091878
C10	H26	1.091983
C10	H25	1.090229
C11	H29	1.092136
C11	H28	1.090209
C11	H27	1.091814
C13	C18	1.512403
C13	H30	1.092795
C13	C17	1.511402
C14	C15	1.380471
C14	C16	1.385731
C15	H31	1.085068
C16	H32	1.085626
C17	H35	1.090275
C17	H33	1.090598
C17	H34	1.091484
C18	H38	1.091474
C18	H37	1.091091
C18	H36	1.090809
C19	H39	1.090879
C19	C20	1.505622
C19	H40	1.091551
C20	H42	1.090184
C20	H41	1.090475
C20	H43	1.090371

Solvation input


CPCM Dielectric	-0.02072975Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19649138	Eh
Nuclear Repulsion	2025.09758179	Eh
Electronic Energy	-3609.29407317	Eh
One Electron Energy	-6198.88511892	Eh
Two Electron Energy	2589.59104575	Eh
Potential Energy	-3163.09479215	Eh
Kinetic Energy	1578.89830077	Eh
Virial Ratio	2.00335563
Dispersion correction	-0.022200741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.46467	15.09425	0.62958
y	8.90086	-9.13997	-0.23910
z	-17.32979	15.14772	-2.18207
μ [Debye]			5.80453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19649138	Eh
Final Single Point Energy	-1584.21869213
CPCM Dielectric	-0.02072975	Eh
Nuclear Repulsion	2025.09758179	Eh
Dispersion correction	-0.022200741	Eh

Report data

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