bupirimate_CONF33_water

Title:	bupirimate_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380699
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_CONF33_water
S	-2.051971	-0.533268	0.144545
O	-0.434126	-0.814967	-0.004117
O	-2.530120	0.050946	-1.082362
O	-2.262896	0.124420	1.410222
N	2.142797	2.278774	0.334012
N	-0.015732	1.421474	-0.090181
N	-2.595608	-2.061600	0.245915
N	0.403409	3.672974	-0.202559
C	2.310169	-1.491583	0.524754
C	3.012663	-2.012907	-0.736194
C	1.780480	-0.093481	0.378150
C	2.096008	-2.237618	-1.934059
C	2.594693	1.043190	0.502677
C	0.458345	0.216799	0.093835
C	1.191540	-3.451146	-1.781790
C	0.850790	2.425508	0.027180
C	4.038238	0.909019	0.866263
C	-0.999790	4.003758	-0.331252
C	-2.198470	-2.824595	1.427298
C	-2.619767	-2.855053	-0.980906
C	-1.767017	3.983842	0.980173
H	1.507751	-2.172679	0.813098
H	3.021277	-1.520578	1.353121
H	3.514114	-2.953353	-0.488279
H	3.806555	-1.316191	-1.017151
H	1.495977	-1.341905	-2.119173
H	2.712105	-2.367443	-2.827244
H	1.777671	-4.370175	-1.724189
H	0.584220	-3.399332	-0.877210
H	0.509985	-3.548413	-2.627865
H	4.485619	1.887137	1.023182
H	4.600694	0.402094	0.081252
H	4.165943	0.321188	1.776087
H	1.038450	4.417622	0.033823
H	-1.050475	4.995973	-0.777232
H	-1.461460	3.318726	-1.041110
H	-2.896907	-3.650605	1.537803
H	-2.260254	-2.220537	2.327115
H	-1.190720	-3.234271	1.335860
H	-1.643508	-3.278795	-1.222003
H	-3.320616	-3.672719	-0.827821
H	-2.975680	-2.271210	-1.823780
H	-2.802158	4.283084	0.811751
H	-1.334318	4.675208	1.703956
H	-1.777022	2.986162	1.417613

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	O3	1.440567
S1	N7	1.625305
S1	O2	1.648902
S1	O4	1.441867
O2	C14	1.367713
N5	C16	1.336024
N5	C13	1.326396
N6	C14	1.307613
N6	C16	1.331435
N7	C19	1.461351
N7	C20	1.461246
N8	C18	1.447393
N8	H34	1.006804
N8	C16	1.345028
C9	C10	1.534688
C9	H22	1.091288
C9	H23	1.092111
C9	C11	1.502249
C10	H24	1.094237
C10	C12	1.525002
C10	H25	1.092984
C11	C14	1.387498
C11	C13	1.403735
C12	H26	1.093895
C12	H27	1.092799
C12	C15	1.521150
C13	C17	1.494663
C15	H29	1.090774
C15	H28	1.091550
C15	H30	1.090789
C17	H33	1.090703
C17	H31	1.086963
C17	H32	1.090675
C18	H35	1.089017
C18	H36	1.089177
C18	C21	1.519496
C19	H38	1.085529
C19	H39	1.091675
C19	H37	1.087345
C20	H40	1.091223
C20	H42	1.085349
C20	H41	1.087751
C21	H43	1.090609
C21	H44	1.090448
C21	H45	1.089412

Solvation input


CPCM Dielectric	-0.03094774Eh
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	-1352.85212406	Eh
Nuclear Repulsion	2103.05894981	Eh
Electronic Energy	-3455.91107387	Eh
One Electron Energy	-6031.34493320	Eh
Two Electron Energy	2575.43385933	Eh
Potential Energy	-2700.57589986	Eh
Kinetic Energy	1347.72377580	Eh
Virial Ratio	2.00380519
Dispersion correction	-0.024375222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.59803	-9.53786	1.06016
y	-13.43409	11.46694	-1.96715
z	-2.89506	3.12176	0.22670
μ [Debye]			5.70916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85212406	Eh
Final Single Point Energy	-1352.87649928
CPCM Dielectric	-0.03094774	Eh
Nuclear Repulsion	2103.05894981	Eh
Dispersion correction	-0.024375222	Eh

Report data

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