bupirimate_CONF3_water

Title:	bupirimate_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380702
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_CONF3_water
S	-1.601448	-1.457170	0.146508
O	-0.482903	-0.822972	1.171316
O	-1.585431	-2.852703	0.513017
O	-1.262801	-1.046927	-1.193661
N	1.899546	2.269322	0.127191
N	-0.244690	1.323643	0.422323
N	-3.047300	-0.845475	0.566829
N	0.012568	3.487494	-0.324186
C	2.310814	-1.321024	1.246574
C	2.221524	-2.401442	0.162905
C	1.706171	-0.000750	0.859373
C	2.810217	-2.000391	-1.182039
C	2.459873	1.134058	0.518263
C	0.340427	0.210358	0.781840
C	2.707646	-3.116137	-2.210630
C	0.565676	2.322258	0.074099
C	3.953526	1.116007	0.577868
C	-1.357563	3.584009	-0.784977
C	-3.515842	-1.163123	1.915747
C	-3.385557	0.510521	0.141491
C	-1.596333	2.930260	-2.135964
H	1.835552	-1.695841	2.155707
H	3.359542	-1.171690	1.506526
H	1.181629	-2.706196	0.022441
H	2.740167	-3.290143	0.534085
H	2.295438	-1.112578	-1.560250
H	3.859695	-1.717548	-1.055717
H	3.248123	-4.007303	-1.886475
H	1.668262	-3.405595	-2.377253
H	3.121251	-2.812687	-3.173039
H	4.305285	0.915462	1.591119
H	4.359104	2.073054	0.259959
H	4.370260	0.337970	-0.062349
H	0.663982	4.142970	-0.726108
H	-2.016274	3.153134	-0.032752
H	-1.601890	4.644027	-0.836769
H	-4.582366	-0.953923	1.947510
H	-3.021805	-0.557136	2.677593
H	-3.380605	-2.215272	2.145215
H	-2.974053	1.264638	0.810807
H	-3.044979	0.700856	-0.870224
H	-4.470703	0.586593	0.148570
H	-1.349788	1.868360	-2.115356
H	-0.993461	3.403083	-2.912425
H	-2.643959	3.026152	-2.423850

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	1.625216
S1	O4	1.441886
S1	O3	1.442948
S1	O2	1.644257
O2	C14	1.377438
N5	C16	1.335975
N5	C13	1.325039
N6	C14	1.308059
N6	C16	1.332361
N7	C19	1.462878
N7	C20	1.460841
N8	C18	1.448759
N8	H34	1.007735
N8	C16	1.349939
C9	H23	1.090736
C9	C10	1.532845
C9	H22	1.092193
C9	C11	1.502878
C10	H25	1.093871
C10	H24	1.092697
C10	C12	1.521932
C11	C14	1.384137
C11	C13	1.404355
C12	H27	1.094240
C12	C15	1.520990
C12	H26	1.093733
C13	C17	1.494951
C15	H29	1.091727
C15	H30	1.090588
C15	H28	1.091498
C17	H32	1.086968
C17	H31	1.091160
C17	H33	1.090361
C18	H35	1.088759
C18	C21	1.519725
C18	H36	1.089044
C19	H39	1.085340
C19	H37	1.087312
C19	H38	1.091651
C20	H41	1.084338
C20	H42	1.087832
C20	H40	1.089042
C21	H44	1.090829
C21	H43	1.090340
C21	H45	1.090685

Solvation input


CPCM Dielectric	-0.02931788Eh
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	-1352.85218396	Eh
Nuclear Repulsion	2115.18040875	Eh
Electronic Energy	-3468.03259271	Eh
One Electron Energy	-6055.37993879	Eh
Two Electron Energy	2587.34734608	Eh
Potential Energy	-2700.56815230	Eh
Kinetic Energy	1347.71596834	Eh
Virial Ratio	2.00381105
Dispersion correction	-0.025330953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.93384	-7.50789	-0.57405
y	1.35970	0.57178	1.93148
z	-7.04735	7.81568	0.76833
μ [Debye]			5.48138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85218396	Eh
Final Single Point Energy	-1352.87751491
CPCM Dielectric	-0.02931788	Eh
Nuclear Repulsion	2115.18040875	Eh
Dispersion correction	-0.025330953	Eh

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