Tebupirimfos_CONF209_octanol

Title:	Tebupirimfos_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393051
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_CONF209_octanol
S	1.968960	0.514787	1.930595
P	1.954708	0.156851	0.045817
O	3.181387	0.657585	-0.819847
O	0.734564	0.856921	-0.785312
O	1.829839	-1.358663	-0.411594
N	-2.545887	0.690102	0.717867
N	-2.423384	-0.856294	-1.045940
C	-4.478806	-0.743292	0.232844
C	-5.102168	-0.009257	1.416043
C	-4.431726	-2.246386	0.535376
C	-5.331924	-0.505288	-1.018772
C	-3.065308	-0.266265	-0.038913
C	3.964193	1.842687	-0.505214
C	-0.554751	0.481443	-0.525418
C	-1.297454	1.067387	0.479646
C	-1.178331	-0.492788	-1.287250
C	5.268124	1.700256	-1.255593
C	3.201036	3.093758	-0.883796
C	1.819365	-2.482096	0.493692
C	0.418823	-2.825409	0.933453
H	-6.114882	-0.380806	1.583049
H	-5.169209	1.065600	1.244547
H	-4.538779	-0.163252	2.337381
H	-3.815107	-2.460152	1.411013
H	-5.436465	-2.620839	0.739890
H	-4.029712	-2.814343	-0.303989
H	-5.381391	0.554830	-1.275978
H	-6.353364	-0.850415	-0.846944
H	-4.941124	-1.042662	-1.883098
H	4.159479	1.839449	0.570637
H	-0.883456	1.857745	1.096469
H	-0.659699	-0.977097	-2.108622
H	5.111418	1.700382	-2.335640
H	5.918771	2.539960	-1.011515
H	5.791400	0.784207	-0.979891
H	3.828220	3.967553	-0.705460
H	2.295995	3.220005	-0.288536
H	2.926467	3.086551	-1.939808
H	2.266566	-3.301439	-0.067170
H	2.461461	-2.274652	1.351089
H	-0.222275	-3.073262	0.087415
H	0.458613	-3.697182	1.588163
H	-0.039917	-2.010497	1.494939

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	1.918518
P2	O3	1.582672
P2	O5	1.587955
P2	O4	1.633899
O3	C13	1.454732
O4	C14	1.367794
O5	C19	1.442829
N6	C15	1.325775
N6	C12	1.325576
N7	C16	1.319289
N7	C12	1.332030
C8	C10	1.533960
C8	C11	1.533297
C8	C12	1.516372
C8	C9	1.525565
C9	H23	1.090864
C9	H22	1.090515
C9	H21	1.091572
C10	H26	1.090286
C10	H24	1.092087
C10	H25	1.091578
C11	H29	1.090209
C11	H28	1.091777
C11	H27	1.091995
C13	H30	1.093436
C13	C18	1.513576
C13	C17	1.511156
C14	C16	1.385051
C14	C15	1.380251
C15	H31	1.084680
C16	H32	1.085443
C17	H35	1.090401
C17	H33	1.091356
C17	H34	1.089963
C18	H38	1.091147
C18	H36	1.090267
C18	H37	1.090583
C19	C20	1.507571
C19	H39	1.088980
C19	H40	1.091077
C20	H41	1.090054
C20	H43	1.090775
C20	H42	1.090970

Solvation input


CPCM Dielectric	-0.01812540Eh
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	-1584.19555815	Eh
Nuclear Repulsion	2023.29740926	Eh
Electronic Energy	-3607.49296741	Eh
One Electron Energy	-6195.63938426	Eh
Two Electron Energy	2588.14641685	Eh
Potential Energy	-3163.12362612	Eh
Kinetic Energy	1578.92806797	Eh
Virial Ratio	2.00333612
Dispersion correction	-0.021988563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.62030	14.64997	1.02967
y	-4.87866	4.59586	-0.28280
z	-0.94794	0.40950	-0.53843
μ [Debye]			3.03966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19555815	Eh
Final Single Point Energy	-1584.21754672
CPCM Dielectric	-0.0181254	Eh
Nuclear Repulsion	2023.29740926	Eh
Dispersion correction	-0.021988563	Eh

Report data

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