Tebupirimfos_CONF29_octanol

Title:	Tebupirimfos_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393028
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_CONF29_octanol
S	1.772149	0.094326	1.830431
P	1.932400	-0.268908	-0.048079
O	1.895034	0.923478	-1.088665
O	0.727828	-1.179470	-0.666102
O	3.195513	-1.110427	-0.514022
N	-2.553441	-0.903981	0.813551
N	-2.483126	0.401379	-1.137676
C	-4.541488	0.372265	0.146070
C	-4.556949	1.898388	0.296275
C	-5.153496	-0.261063	1.391701
C	-5.368595	-0.026094	-1.081696
C	-3.107049	-0.076997	-0.063090
C	2.530000	2.229430	-0.972569
C	-0.572050	-0.799589	-0.461204
C	-1.292696	-1.263958	0.621100
C	-1.226950	0.047762	-1.339312
C	1.671187	3.159200	-0.143072
C	3.960891	2.134725	-0.487481
C	3.844762	-2.087799	0.324120
C	3.042795	-3.358049	0.459470
H	-4.152129	2.396073	-0.585239
H	-3.975816	2.221923	1.162356
H	-5.580807	2.250525	0.436645
H	-6.184322	0.080087	1.504818
H	-5.171291	-1.349953	1.333201
H	-4.614973	0.013087	2.299623
H	-6.403796	0.297547	-0.957097
H	-5.376929	-1.108597	-1.225397
H	-4.985412	0.431172	-1.993964
H	2.534063	2.580888	-2.004985
H	-0.848007	-1.945958	1.338186
H	-0.729202	0.437195	-2.221422
H	1.662834	2.879888	0.909804
H	2.066839	4.172601	-0.219704
H	0.643055	3.178549	-0.506474
H	4.028139	1.800411	0.548796
H	4.413454	3.125504	-0.540139
H	4.557071	1.470290	-1.113020
H	4.798159	-2.278761	-0.165564
H	4.050751	-1.644953	1.300480
H	2.806313	-3.790572	-0.512733
H	3.632662	-4.087826	1.015182
H	2.114618	-3.201899	1.010031

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	1.920005
P2	O4	1.631585
P2	O5	1.587675
P2	O3	1.583035
O3	C13	1.456767
O4	C14	1.369663
O5	C19	1.441965
N6	C12	1.326229
N6	C15	1.325179
N7	C16	1.320485
N7	C12	1.331487
C8	C9	1.533575
C8	C12	1.517630
C8	C11	1.533038
C8	C10	1.525534
C9	H22	1.092010
C9	H23	1.091783
C9	H21	1.090246
C10	H26	1.090636
C10	H25	1.090605
C10	H24	1.091687
C11	H28	1.092031
C11	H29	1.090025
C11	H27	1.091746
C13	C18	1.513846
C13	H30	1.090606
C13	C17	1.513307
C14	C16	1.384908
C14	C15	1.380707
C15	H31	1.084935
C16	H32	1.085140
C17	H35	1.090638
C17	H34	1.090594
C17	H33	1.089327
C18	H36	1.090944
C18	H37	1.090518
C18	H38	1.090047
C19	H40	1.091706
C19	C20	1.508312
C19	H39	1.088679
C20	H42	1.090566
C20	H43	1.090419
C20	H41	1.090036

Solvation input


CPCM Dielectric	-0.01845436Eh
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	-1584.19249507	Eh
Nuclear Repulsion	2024.63093135	Eh
Electronic Energy	-3608.82342642	Eh
One Electron Energy	-6198.66231573	Eh
Two Electron Energy	2589.83888930	Eh
Potential Energy	-3163.11609406	Eh
Kinetic Energy	1578.92359899	Eh
Virial Ratio	2.00333702
Dispersion correction	-0.021550676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.71045	13.27171	1.56127
y	7.81923	-7.64383	0.17540
z	0.62371	-1.34888	-0.72517
μ [Debye]			4.39826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19249507	Eh
Final Single Point Energy	-1584.21404575
CPCM Dielectric	-0.01845436	Eh
Nuclear Repulsion	2024.63093135	Eh
Dispersion correction	-0.021550676	Eh

Report data

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