Buprofezin_CONF4_octanol

Title:	Buprofezin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Buprofezin_CONF4_octanol
S	0.592989	-1.553737	0.835259
O	-1.163492	1.861915	-0.982395
N	0.724225	1.012906	-0.017115
N	-1.393416	0.158535	0.480731
N	2.665996	-0.190463	-0.244607
C	1.501887	2.236935	-0.328941
C	3.645081	-1.260243	-0.094890
C	1.466494	-0.178202	0.123737
C	-0.651147	1.050634	-0.235795
C	-0.758455	-0.581104	1.532257
C	0.924165	3.474586	0.344081
C	1.753422	2.441884	-1.815952
C	3.939131	-1.545428	1.380166
C	3.222474	-2.536771	-0.827313
C	4.924324	-0.735503	-0.749563
C	-2.754114	-0.074701	0.165833
C	-3.708561	0.002068	1.173755
C	-3.137331	-0.420118	-1.126169
C	-5.038390	-0.277071	0.893302
C	-4.471147	-0.676381	-1.403160
C	-5.425629	-0.610301	-0.396336
H	2.465756	2.049139	0.138575
H	-0.375052	0.073520	2.315657
H	-1.459863	-1.278609	1.982904
H	0.039043	3.868338	-0.150697
H	0.681938	3.285007	1.391137
H	1.682967	4.258318	0.325684
H	0.852899	2.732773	-2.354183
H	2.156650	1.540493	-2.276396
H	2.491260	3.234767	-1.950542
H	3.082051	-1.959425	1.910616
H	4.245379	-0.633947	1.896892
H	4.755237	-2.264957	1.465572
H	4.051356	-3.246499	-0.846733
H	2.946270	-2.320438	-1.860882
H	2.382351	-3.048788	-0.356400
H	5.264810	0.179665	-0.261721
H	4.760477	-0.509695	-1.805089
H	5.728257	-1.470483	-0.683908
H	-3.415665	0.281335	2.178785
H	-2.398389	-0.500790	-1.912820
H	-5.773289	-0.220811	1.685993
H	-4.762680	-0.942393	-2.411047
H	-6.464257	-0.819874	-0.616515

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	C10	1.805055
S1	C8	1.778024
O2	C9	1.215766
N3	C9	1.393159
N3	C8	1.410511
N3	C6	1.483321
N4	C16	1.416001
N4	C9	1.363896
N4	C10	1.433858
N5	C8	1.254844
N5	C7	1.457893
C6	C11	1.522663
C6	C12	1.521997
C6	H22	1.087604
C7	C13	1.530878
C7	C14	1.531197
C7	C15	1.529840
C10	H24	1.087000
C10	H23	1.090526
C11	H27	1.091034
C11	H25	1.087790
C11	H26	1.091302
C12	H29	1.089545
C12	H30	1.091413
C12	H28	1.088692
C13	H32	1.091600
C13	H33	1.091350
C13	H31	1.089659
C14	H36	1.090746
C14	H34	1.091392
C14	H35	1.091491
C15	H39	1.091244
C15	H37	1.091537
C15	H38	1.091774
C16	C17	1.390241
C16	C18	1.391200
C17	H40	1.083450
C17	C19	1.387450
C18	C20	1.386167
C18	H41	1.082295
C19	C21	1.387142
C19	H42	1.082405
C20	C21	1.388919
C20	H43	1.082400
C21	H44	1.082196

Solvation input


CPCM Dielectric	-0.02396440Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.34899397	Eh
Nuclear Repulsion	1917.34903310	Eh
Electronic Energy	-3178.69802706	Eh
One Electron Energy	-5532.46596204	Eh
Two Electron Energy	2353.76793498	Eh
Potential Energy	-2518.06852630	Eh
Kinetic Energy	1256.71953233	Eh
Virial Ratio	2.00368377
Dispersion correction	-0.022469733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.73465	-21.82530	-0.09065
y	2.24098	-3.35712	-1.11614
z	-1.78047	3.39116	1.61070
μ [Debye]			4.98628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.34899397	Eh
Final Single Point Energy	-1261.3714637
CPCM Dielectric	-0.0239644	Eh
Nuclear Repulsion	1917.3490331	Eh
Dispersion correction	-0.022469733	Eh

Report data

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