bupirimate_CONF17_water

Title:	bupirimate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380711
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_CONF17_water
S	-2.104916	-0.520241	0.052866
O	-0.573094	-0.643706	0.635143
O	-2.016634	-0.083758	-1.318614
O	-2.898700	0.208964	1.008446
N	2.030763	2.424859	0.338447
N	-0.183376	1.600535	0.449225
N	-2.533951	-2.089677	0.093555
N	0.236804	3.849959	0.273932
C	2.149200	-1.346814	0.604078
C	2.181410	-2.015450	-0.771427
C	1.658670	0.069677	0.549134
C	2.614007	-3.473246	-0.702867
C	2.496362	1.186234	0.439565
C	0.311883	0.394656	0.533774
C	2.629338	-4.145687	-2.066499
C	0.704662	2.590454	0.345614
C	3.981599	1.020290	0.422863
C	-1.155547	4.171067	0.041357
C	-2.747657	-2.679471	1.415043
C	-1.831714	-2.982349	-0.827650
C	-1.630939	3.896891	-1.375582
H	1.521123	-1.936161	1.276290
H	3.149533	-1.374740	1.040860
H	2.858289	-1.461620	-1.430127
H	1.191536	-1.951190	-1.234350
H	3.608060	-3.535641	-0.250273
H	1.940971	-4.018503	-0.033663
H	1.638526	-4.134448	-2.524989
H	3.312830	-3.639948	-2.751046
H	2.946130	-5.186946	-1.996078
H	4.473232	1.973842	0.247555
H	4.296275	0.323210	-0.354792
H	4.341842	0.621181	1.372764
H	0.918855	4.556552	0.052111
H	-1.771282	3.622041	0.752724
H	-1.277240	5.227577	0.276026
H	-3.340064	-2.026247	2.047531
H	-1.809962	-2.920946	1.919308
H	-3.309970	-3.599602	1.275186
H	-2.435426	-3.879629	-0.941097
H	-1.724973	-2.533452	-1.810065
H	-0.849120	-3.275334	-0.450749
H	-2.672835	4.200866	-1.484867
H	-1.567678	2.836434	-1.618137
H	-1.043678	4.454601	-2.105980

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	1.441967
S1	N7	1.627531
S1	O2	1.643402
S1	O4	1.440474
O2	C14	1.368085
N5	C16	1.336419
N5	C13	1.327102
N6	C14	1.306359
N6	C16	1.333899
N7	C19	1.462825
N7	C20	1.462402
N8	C18	1.447703
N8	H34	1.006813
N8	C16	1.345504
C9	H23	1.091890
C9	C11	1.500028
C9	C10	1.529747
C9	H22	1.092556
C10	H25	1.094659
C10	C12	1.522173
C10	H24	1.094887
C11	C14	1.385526
C11	C13	1.400155
C12	H26	1.094018
C12	H27	1.094585
C12	C15	1.520495
C13	C17	1.494572
C15	H28	1.091809
C15	H29	1.091576
C15	H30	1.090659
C17	H33	1.091501
C17	H31	1.087059
C17	H32	1.090729
C18	C21	1.519502
C18	H36	1.089079
C18	H35	1.089313
C19	H38	1.091726
C19	H37	1.085214
C19	H39	1.087381
C20	H41	1.085376
C20	H42	1.092422
C20	H40	1.087405
C21	H44	1.089681
C21	H43	1.090821
C21	H45	1.090595

Solvation input


CPCM Dielectric	-0.03193257Eh
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	-1352.85596018	Eh
Nuclear Repulsion	2071.88464153	Eh
Electronic Energy	-3424.74060171	Eh
One Electron Energy	-5968.80135723	Eh
Two Electron Energy	2544.06075552	Eh
Potential Energy	-2700.57704683	Eh
Kinetic Energy	1347.72108664	Eh
Virial Ratio	2.00381004
Dispersion correction	-0.022975234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23945	-13.02739	1.21206
y	-16.41773	14.43976	-1.97798
z	-8.00229	8.20554	0.20325
μ [Debye]			5.91905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85596018	Eh
Final Single Point Energy	-1352.87893542
CPCM Dielectric	-0.03193257	Eh
Nuclear Repulsion	2071.88464153	Eh
Dispersion correction	-0.022975234	Eh

Report data

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