bupirimate_CONF27_octanol

Title:	bupirimate_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380754
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_CONF27_octanol
S	-1.689831	-1.291581	-0.192332
O	-0.572206	-0.693261	0.856833
O	-1.586052	-2.713713	0.012001
O	-1.440766	-0.709137	-1.486066
N	1.906624	2.362581	-0.048703
N	-0.270096	1.472486	0.195859
N	-3.128939	-0.796626	0.372808
N	0.061229	3.651328	-0.459020
C	2.196434	-1.288342	0.875706
C	2.260449	-2.177207	-0.369880
C	1.637705	0.072094	0.577978
C	2.750769	-3.593200	-0.087397
C	2.429104	1.192989	0.285136
C	0.277580	0.327018	0.510622
C	4.198794	-3.670723	0.374934
C	0.574676	2.460340	-0.099643
C	3.921764	1.115980	0.331707
C	-1.326733	3.854996	-0.808330
C	-3.492129	0.605185	0.196385
C	-3.588510	-1.386360	1.626819
C	-1.705784	3.283299	-2.166142
H	1.591940	-1.784936	1.638534
H	3.191389	-1.183400	1.311096
H	2.904499	-1.708094	-1.121100
H	1.266456	-2.233049	-0.821432
H	2.100008	-4.058098	0.660039
H	2.635692	-4.188651	-0.997007
H	4.356595	-3.175225	1.334227
H	4.516870	-4.707439	0.496285
H	4.871128	-3.206058	-0.349844
H	4.273711	0.904112	1.343245
H	4.359692	2.058641	0.011149
H	4.304481	0.322691	-0.312147
H	0.730997	4.330919	-0.780992
H	-1.957635	3.427669	-0.028831
H	-1.502567	4.930481	-0.795605
H	-4.574502	0.672659	0.289247
H	-3.220763	0.958049	-0.793547
H	-3.032444	1.250379	0.946617
H	-3.426873	-2.460131	1.638869
H	-3.108918	-0.937979	2.500146
H	-4.660886	-1.215062	1.696498
H	-2.757670	3.477813	-2.381229
H	-1.550569	2.204629	-2.202682
H	-1.114232	3.737788	-2.962619

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	1.623390
S1	O4	1.440494
S1	O3	1.440480
S1	O2	1.645545
O2	C14	1.372213
N5	C13	1.323775
N5	C16	1.336502
N6	C14	1.308099
N6	C16	1.332973
N7	C20	1.459978
N7	C19	1.458803
N8	C18	1.445661
N8	H34	1.007025
N8	C16	1.345820
C9	C11	1.500535
C9	H23	1.091106
C9	H22	1.092669
C9	C10	1.531556
C10	C12	1.524876
C10	H25	1.093179
C10	H24	1.095079
C11	C14	1.385447
C11	C13	1.403023
C12	C15	1.522017
C12	H26	1.094660
C12	H27	1.093250
C13	C17	1.495371
C15	H28	1.091175
C15	H29	1.091182
C15	H30	1.092360
C17	H31	1.091771
C17	H32	1.087726
C17	H33	1.091021
C18	H36	1.089838
C18	C21	1.521240
C18	H35	1.090075
C19	H38	1.085411
C19	H37	1.088443
C19	H39	1.091070
C20	H40	1.085935
C20	H42	1.088204
C20	H41	1.092591
C21	H44	1.090393
C21	H43	1.091129
C21	H45	1.091270

Solvation input


CPCM Dielectric	-0.02440528Eh
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	-1352.85779628	Eh
Nuclear Repulsion	2082.62570322	Eh
Electronic Energy	-3435.48349950	Eh
One Electron Energy	-5990.24222216	Eh
Two Electron Energy	2554.75872265	Eh
Potential Energy	-2700.56720987	Eh
Kinetic Energy	1347.70941358	Eh
Virial Ratio	2.00382010
Dispersion correction	-0.024100505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53990	-10.20338	-0.66349
y	-1.93889	3.50054	1.56165
z	0.28726	0.72356	1.01082
μ [Debye]			5.02011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85779628	Eh
Final Single Point Energy	-1352.88189679
CPCM Dielectric	-0.02440528	Eh
Nuclear Repulsion	2082.62570322	Eh
Dispersion correction	-0.024100505	Eh

Report data

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