bupirimate_CONF34_octanol

Title:	bupirimate_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380751
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF34_octanol
S	-1.585495	-1.448504	-0.066367
O	-0.385508	-0.820268	0.870449
O	-1.562218	-2.832038	0.335160
O	-1.347995	-1.063970	-1.433613
N	1.937621	2.316988	-0.154367
N	-0.182463	1.278334	-0.018656
N	-2.975786	-0.796783	0.455030
N	0.077293	3.368743	-0.951356
C	2.419991	-1.156387	1.238480
C	3.005668	-2.072817	0.158469
C	1.773958	0.089273	0.701549
C	1.981138	-2.652490	-0.806766
C	2.503144	1.242566	0.370882
C	0.410960	0.221069	0.477781
C	2.614475	-3.586554	-1.826927
C	0.616538	2.290901	-0.358006
C	3.978032	1.317712	0.607299
C	-1.333741	3.578346	-1.169109
C	-3.379256	-1.095671	1.824694
C	-3.375562	0.518793	-0.026188
C	-2.052407	4.183490	0.026143
H	1.704992	-1.724169	1.836181
H	3.219612	-0.876591	1.928448
H	3.529995	-2.892003	0.660322
H	3.768401	-1.532654	-0.411265
H	1.213360	-3.193101	-0.246532
H	1.467900	-1.844430	-1.335623
H	3.098208	-4.437717	-1.342980
H	1.871556	-3.983424	-2.520475
H	3.373741	-3.072286	-2.420075
H	4.217370	1.169167	1.661996
H	4.360088	2.290277	0.305191
H	4.517503	0.551631	0.048695
H	0.704557	4.140195	-1.109862
H	-1.433739	4.236716	-2.032576
H	-1.791879	2.629837	-1.446798
H	-3.175622	-2.131712	2.079606
H	-4.455128	-0.946699	1.894066
H	-2.890159	-0.443240	2.551620
H	-4.454258	0.593251	0.100808
H	-2.896850	1.326356	0.528311
H	-3.157430	0.629026	-1.083455
H	-3.112495	4.317051	-0.195118
H	-1.639843	5.161155	0.280197
H	-1.971322	3.545086	0.906677

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	N7	1.621575
S1	O4	1.440012
S1	O3	1.440810
S1	O2	1.646898
O2	C14	1.368551
N5	C13	1.322908
N5	C16	1.336940
N6	C14	1.310118
N6	C16	1.333736
N7	C19	1.458801
N7	C20	1.456754
N8	C18	1.443041
N8	H34	1.006838
N8	C16	1.343351
C9	C11	1.502439
C9	H23	1.092582
C9	C10	1.532738
C9	H22	1.091259
C10	C12	1.522288
C10	H25	1.094593
C10	H24	1.094459
C11	C14	1.387518
C11	C13	1.403972
C12	H26	1.093437
C12	C15	1.521289
C12	H27	1.093647
C13	C17	1.495605
C15	H30	1.092145
C15	H28	1.092099
C15	H29	1.091074
C17	H31	1.091666
C17	H32	1.087713
C17	H33	1.090847
C18	H35	1.090425
C18	H36	1.089344
C18	C21	1.520298
C19	H37	1.086199
C19	H38	1.088350
C19	H39	1.092384
C20	H42	1.085148
C20	H40	1.088695
C20	H41	1.090318
C21	H45	1.090630
C21	H44	1.091138
C21	H43	1.091138

Solvation input


CPCM Dielectric	-0.02527712Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1352.85810122	Eh
Nuclear Repulsion	2101.09146483	Eh
Electronic Energy	-3453.94956605	Eh
One Electron Energy	-6027.19967345	Eh
Two Electron Energy	2573.25010740	Eh
Potential Energy	-2700.56486639	Eh
Kinetic Energy	1347.70676517	Eh
Virial Ratio	2.00382230
Dispersion correction	-0.024646529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92663	-6.58354	-0.65690
y	3.11539	-1.03558	2.07981
z	0.58396	0.53607	1.12002
μ [Debye]			6.23211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85810122	Eh
Final Single Point Energy	-1352.88274775
CPCM Dielectric	-0.02527712	Eh
Nuclear Repulsion	2101.09146483	Eh
Dispersion correction	-0.024646529	Eh

Report data

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