Tebupirimfos_CONF201_octanol

Title:	Tebupirimfos_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393052
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_CONF201_octanol
S	1.988606	0.216206	2.067479
P	1.812192	0.515099	0.180025
O	2.860794	1.471430	-0.522816
O	0.500637	1.353491	-0.296660
O	1.748817	-0.783336	-0.740173
N	-2.532659	-0.346754	-1.255427
N	-2.683656	0.264614	1.007346
C	-4.544202	-0.938055	0.022002
C	-5.545791	0.118632	0.501786
C	-4.462460	-2.066644	1.057323
C	-5.016729	-1.511822	-1.310220
C	-3.171254	-0.303221	-0.093915
C	4.254608	1.557648	-0.124837
C	-0.739953	0.781219	-0.218827
C	-1.321239	0.186710	-1.320733
C	-1.480629	0.805090	0.951264
C	4.991876	0.281898	-0.471658
C	4.815090	2.767753	-0.836202
C	1.769904	-2.140956	-0.255447
C	0.382653	-2.654625	0.033576
H	-5.633881	0.941286	-0.210899
H	-5.259856	0.538492	1.466141
H	-6.535814	-0.327811	0.613351
H	-5.439041	-2.540232	1.174782
H	-3.755403	-2.840446	0.750743
H	-4.152860	-1.695990	2.034940
H	-6.005662	-1.956498	-1.183914
H	-4.351299	-2.290911	-1.683717
H	-5.096745	-0.746239	-2.082766
H	4.283120	1.719851	0.956214
H	-0.804156	0.146323	-2.274109
H	-1.095245	1.277008	1.848916
H	6.047691	0.397507	-0.225894
H	4.625432	-0.576545	0.093743
H	4.916955	0.056242	-1.536429
H	4.257235	3.671433	-0.589350
H	4.802485	2.635880	-1.919561
H	5.849384	2.922122	-0.529409
H	2.243045	-2.716785	-1.049681
H	2.403685	-2.207968	0.630203
H	-0.089578	-2.109743	0.851710
H	-0.261777	-2.598021	-0.843358
H	0.449759	-3.702800	0.328317

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	1.919099
P2	O4	1.627976
P2	O3	1.583705
P2	O5	1.592707
O3	C13	1.452081
O4	C14	1.368436
O5	C19	1.441713
N6	C15	1.325288
N6	C12	1.326201
N7	C16	1.320051
N7	C12	1.331527
C8	C10	1.533716
C8	C11	1.525551
C8	C9	1.532958
C8	C12	1.517049
C9	H23	1.091743
C9	H22	1.089964
C9	H21	1.091989
C10	H26	1.090400
C10	H24	1.091693
C10	H25	1.092104
C11	H28	1.090540
C11	H29	1.090572
C11	H27	1.091640
C13	C17	1.513733
C13	H30	1.093524
C13	C18	1.511468
C14	C15	1.380410
C14	C16	1.385021
C15	H31	1.085326
C16	H32	1.084899
C17	H33	1.090188
C17	H34	1.091276
C17	H35	1.090995
C18	H37	1.091428
C18	H38	1.089824
C18	H36	1.090310
C19	H39	1.089151
C19	C20	1.507268
C19	H40	1.091121
C20	H42	1.089728
C20	H41	1.090524
C20	H43	1.090892

Solvation input


CPCM Dielectric	-0.01893551Eh
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	-1584.19544722	Eh
Nuclear Repulsion	2021.12985665	Eh
Electronic Energy	-3605.32530388	Eh
One Electron Energy	-6191.19314966	Eh
Two Electron Energy	2585.86784579	Eh
Potential Energy	-3163.11925106	Eh
Kinetic Energy	1578.92380383	Eh
Virial Ratio	2.00333876
Dispersion correction	-0.022359653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63422	11.00115	1.36692
y	-12.01518	11.29226	-0.72292
z	-4.40574	3.64087	-0.76487
μ [Debye]			4.38497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19544722	Eh
Final Single Point Energy	-1584.21780688
CPCM Dielectric	-0.01893551	Eh
Nuclear Repulsion	2021.12985665	Eh
Dispersion correction	-0.022359653	Eh

Report data

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