Tebupirimfos_CONF81_octanol

Title:	Tebupirimfos_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392933
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_CONF81_octanol
S	1.808167	-0.417908	1.997535
P	1.936695	-0.361738	0.083720
O	1.881310	1.062828	-0.610371
O	0.738434	-1.116283	-0.725928
O	3.191748	-1.060184	-0.592108
N	-2.416168	0.576051	-1.196424
N	-2.591213	-0.872245	0.645056
C	-4.525476	0.465082	0.052624
C	-5.425486	-0.775354	0.038760
C	-5.008862	1.449225	-1.008328
C	-4.600797	1.131236	1.432257
C	-3.090995	0.036166	-0.191275
C	2.373347	2.287752	-0.000341
C	-0.558362	-0.717750	-0.536161
C	-1.154496	0.207274	-1.369656
C	-1.337922	-1.250097	0.478161
C	3.879877	2.356851	-0.122522
C	1.666724	3.423698	-0.703638
C	3.881827	-2.181963	-0.000169
C	3.107554	-3.469749	-0.127833
H	-5.138215	-1.491702	0.808125
H	-5.389053	-1.284793	-0.926383
H	-6.462498	-0.487177	0.220878
H	-4.985725	1.017778	-2.009651
H	-6.041189	1.733169	-0.796291
H	-4.413008	2.361980	-1.025689
H	-5.626118	1.441241	1.643003
H	-3.970004	2.021098	1.482960
H	-4.288121	0.451726	2.225428
H	2.086342	2.276068	1.054826
H	-0.610615	0.649906	-2.197626
H	-0.939246	-1.998874	1.154422
H	4.234479	3.302038	0.289451
H	4.372279	1.556737	0.432003
H	4.196116	2.303859	-1.165305
H	1.960467	4.369394	-0.247954
H	0.583428	3.334860	-0.615144
H	1.928408	3.464417	-1.762132
H	4.824812	-2.239382	-0.540856
H	4.105325	-1.956770	1.044472
H	3.725865	-4.287295	0.244961
H	2.189800	-3.459907	0.461040
H	2.856706	-3.687022	-1.166026

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	1.918948
P2	O3	1.585629
P2	O4	1.631164
P2	O5	1.587365
O3	C13	1.454192
O4	C14	1.369861
O5	C19	1.443949
N6	C12	1.325591
N6	C15	1.325829
N7	C16	1.319608
N7	C12	1.332082
C8	C11	1.533891
C8	C10	1.525719
C8	C12	1.516968
C8	C9	1.532609
C9	H23	1.091607
C9	H22	1.091951
C9	H21	1.089771
C10	H25	1.091459
C10	H26	1.090167
C10	H24	1.090564
C11	H29	1.090239
C11	H27	1.091696
C11	H28	1.091936
C13	C17	1.513055
C13	H30	1.093566
C13	C18	1.511395
C14	C15	1.380492
C14	C16	1.385625
C15	H31	1.085018
C16	H32	1.084868
C17	H33	1.090341
C17	H34	1.090935
C17	H35	1.090968
C18	H37	1.090529
C18	H38	1.091121
C18	H36	1.090080
C19	H40	1.091759
C19	C20	1.508042
C19	H39	1.088513
C20	H43	1.089944
C20	H41	1.090718
C20	H42	1.090477

Solvation input


CPCM Dielectric	-0.01839144Eh
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	-1584.19724784	Eh
Nuclear Repulsion	2012.96890134	Eh
Electronic Energy	-3597.16614917	Eh
One Electron Energy	-6175.15027685	Eh
Two Electron Energy	2577.98412768	Eh
Potential Energy	-3163.11419301	Eh
Kinetic Energy	1578.91694517	Eh
Virial Ratio	2.00334426
Dispersion correction	-0.020940051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.87437	13.29967	1.42529
y	9.22690	-9.00961	0.21728
z	-1.59557	1.07778	-0.51779
μ [Debye]			3.89383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19724784	Eh
Final Single Point Energy	-1584.21818789
CPCM Dielectric	-0.01839144	Eh
Nuclear Repulsion	2012.96890134	Eh
Dispersion correction	-0.020940051	Eh

Report data

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