bupirimate_CONF2_water

Title:	bupirimate_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380707
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_CONF2_water
S	-1.555297	-1.316640	-0.086308
O	-0.406735	-0.663939	0.890258
O	-1.400944	-2.732194	0.139929
O	-1.384013	-0.762359	-1.406475
N	1.867174	2.479083	-0.251213
N	-0.238612	1.516693	0.227096
N	-2.989010	-0.855930	0.526824
N	-0.055952	3.714245	-0.426530
C	2.377706	-1.149915	0.667731
C	2.420059	-2.033544	-0.581282
C	1.743640	0.183837	0.407401
C	2.983977	-3.426756	-0.321478
C	2.461077	1.328499	0.028881
C	0.376941	0.389533	0.473550
C	2.149108	-4.251855	0.648876
C	0.534897	2.532393	-0.153124
C	3.950758	1.292450	-0.080254
C	-1.471402	3.829937	-0.711739
C	-3.399271	0.532948	0.331970
C	-3.330707	-1.387671	1.845944
C	-1.880483	3.224526	-2.044707
H	1.835578	-1.660885	1.464300
H	3.393833	-1.010724	1.043385
H	3.018337	-1.537048	-1.350684
H	1.412404	-2.127677	-0.997387
H	3.051947	-3.956239	-1.275035
H	4.009198	-3.344171	0.052387
H	1.102967	-4.284058	0.338127
H	2.509515	-5.279575	0.704405
H	2.175827	-3.848747	1.661877
H	4.408174	1.085293	0.888754
H	4.332741	2.244731	-0.439483
H	4.282874	0.508922	-0.762510
H	0.546752	4.395263	-0.860319
H	-2.037126	3.374404	0.099978
H	-1.711638	4.891988	-0.697248
H	-3.212708	0.857852	-0.686280
H	-2.904953	1.213278	1.025465
H	-4.472507	0.575959	0.503225
H	-2.806929	-0.870327	2.652047
H	-4.400309	-1.250593	1.986200
H	-3.126848	-2.452047	1.906821
H	-1.656303	2.158278	-2.084708
H	-1.363134	3.711818	-2.872261
H	-2.952511	3.347381	-2.203460

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	1.625951
S1	O4	1.442015
S1	O3	1.441805
S1	O2	1.642831
O2	C14	1.377533
N5	C16	1.336946
N5	C13	1.324771
N6	C14	1.307721
N6	C16	1.332115
N7	C20	1.462731
N7	C19	1.461254
N8	C18	1.448526
N8	H34	1.007577
N8	C16	1.349306
C9	H23	1.092247
C9	C11	1.499569
C9	H22	1.090649
C9	C10	1.530564
C10	C12	1.525300
C10	H25	1.094245
C10	H24	1.093812
C11	C14	1.383674
C11	C13	1.402941
C12	H27	1.094383
C12	H26	1.092814
C12	C15	1.522952
C13	C17	1.494108
C15	H30	1.090587
C15	H29	1.090498
C15	H28	1.091793
C17	H31	1.091384
C17	H32	1.087104
C17	H33	1.090729
C18	H36	1.088979
C18	C21	1.520090
C18	H35	1.089238
C19	H37	1.084989
C19	H39	1.087664
C19	H38	1.090016
C20	H42	1.085431
C20	H41	1.087433
C20	H40	1.091691
C21	H43	1.090294
C21	H45	1.090660
C21	H44	1.090848

Solvation input


CPCM Dielectric	-0.02854097Eh
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	-1352.85248286	Eh
Nuclear Repulsion	2098.75240316	Eh
Electronic Energy	-3451.60488601	Eh
One Electron Energy	-6022.61482765	Eh
Two Electron Energy	2571.00994163	Eh
Potential Energy	-2700.57151402	Eh
Kinetic Energy	1347.71903117	Eh
Virial Ratio	2.00380899
Dispersion correction	-0.024726890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67322	-6.24960	-0.57639
y	-2.81051	4.44441	1.63389
z	0.19405	0.81543	1.00949
μ [Debye]			5.09685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85248286	Eh
Final Single Point Energy	-1352.87720975
CPCM Dielectric	-0.02854097	Eh
Nuclear Repulsion	2098.75240316	Eh
Dispersion correction	-0.024726890	Eh

Report data

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