bupirimate_CONF135_water

Title:	bupirimate_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380720
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_CONF135_water
S	-1.810729	-1.443526	0.051636
O	-0.586262	-0.852203	-0.871155
O	-1.523028	-1.132304	1.430779
O	-1.872296	-2.813330	-0.395553
N	1.893955	2.117469	0.281579
N	-0.284651	1.252903	-0.029994
N	-3.179026	-0.699478	-0.408910
N	0.055272	3.366135	0.817825
C	2.160232	-1.470360	-0.913707
C	2.051939	-2.554611	0.165969
C	1.622539	-0.133007	-0.486373
C	2.948700	-2.337606	1.379958
C	2.414958	0.968159	-0.122542
C	0.264017	0.131312	-0.419482
C	4.421007	-2.604339	1.101954
C	0.561670	2.216406	0.338740
C	3.907539	0.901992	-0.171472
C	-1.347825	3.713559	0.778337
C	-3.568021	-0.866965	-1.808774
C	-3.472854	0.631028	0.117633
C	-1.857168	4.103193	-0.598738
H	3.200448	-1.366275	-1.225369
H	1.627371	-1.810388	-1.803736
H	2.293568	-3.519399	-0.289729
H	1.013967	-2.635515	0.494419
H	2.814098	-1.321626	1.764234
H	2.619023	-3.000791	2.183286
H	4.582297	-3.650170	0.833924
H	4.808215	-1.998743	0.280866
H	5.035723	-2.391477	1.977255
H	4.266712	0.544040	-1.136212
H	4.294394	0.220674	0.587568
H	4.337149	1.883248	0.012625
H	0.718508	4.109420	0.962301
H	-1.930464	2.883811	1.176908
H	-1.486054	4.543354	1.469718
H	-3.447804	-1.895221	-2.135028
H	-3.006616	-0.206504	-2.471978
H	-4.623559	-0.618226	-1.887378
H	-2.977921	1.414582	-0.454343
H	-4.549723	0.770866	0.051123
H	-3.191676	0.711709	1.161903
H	-1.719752	3.299288	-1.321466
H	-1.341951	4.987679	-0.974470
H	-2.922404	4.332967	-0.552603

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	1.624176
S1	O4	1.442266
S1	O3	1.442798
S1	O2	1.643328
O2	C14	1.376330
N5	C16	1.337176
N5	C13	1.325018
N6	C14	1.307939
N6	C16	1.334377
N7	C20	1.460763
N7	C19	1.462528
N8	C18	1.446010
N8	H34	1.006592
N8	C16	1.344559
C9	H22	1.090879
C9	H23	1.091655
C9	C10	1.533958
C9	C11	1.503410
C10	H25	1.091701
C10	H24	1.094011
C10	C12	1.524808
C11	C14	1.385612
C11	C13	1.404588
C12	C15	1.521881
C12	H27	1.092629
C12	H26	1.094532
C13	C17	1.494848
C15	H30	1.090568
C15	H28	1.091612
C15	H29	1.091266
C17	H33	1.086885
C17	H31	1.089889
C17	H32	1.090868
C18	H36	1.088887
C18	H35	1.089408
C18	C21	1.519072
C19	H37	1.085451
C19	H39	1.087295
C19	H38	1.091432
C20	H41	1.087945
C20	H42	1.084468
C20	H40	1.089069
C21	H44	1.090385
C21	H43	1.089717
C21	H45	1.090712

Solvation input


CPCM Dielectric	-0.03082951Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85168048	Eh
Nuclear Repulsion	2096.42503392	Eh
Electronic Energy	-3449.27671441	Eh
One Electron Energy	-6017.81382732	Eh
Two Electron Energy	2568.53711292	Eh
Potential Energy	-2700.56395913	Eh
Kinetic Energy	1347.71227865	Eh
Virial Ratio	2.00381343
Dispersion correction	-0.024884247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.54451	-11.03125	-0.48674
y	5.01689	-2.70002	2.31687
z	-1.53626	0.38930	-1.14696
μ [Debye]			6.68658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85168048	Eh
Final Single Point Energy	-1352.87656473
CPCM Dielectric	-0.03082951	Eh
Nuclear Repulsion	2096.42503392	Eh
Dispersion correction	-0.024884247	Eh

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