bupirimate_CONF72_water

Title:	bupirimate_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380682
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_CONF72_water
S	-1.595659	-1.399744	0.340072
O	-0.664349	-0.614060	-0.752122
O	-1.217780	-0.942149	1.655902
O	-1.453265	-2.788638	-0.017153
N	1.859640	2.373250	0.281782
N	-0.317748	1.548192	-0.131464
N	-3.124424	-0.929186	0.018913
N	0.027182	3.731212	0.502037
C	2.099542	-1.313724	-0.511016
C	2.217844	-2.126766	0.782999
C	1.560147	0.067731	-0.283713
C	2.509678	-3.603801	0.543691
C	2.363811	1.172861	0.044829
C	0.214692	0.373807	-0.349576
C	3.809887	-3.869586	-0.200767
C	0.531220	2.520228	0.199381
C	3.847972	1.030149	0.133007
C	-1.345105	4.110873	0.244154
C	-3.471127	0.444847	0.383678
C	-3.646034	-1.318601	-1.292185
C	-1.639043	4.413070	-1.215600
H	3.074614	-1.247496	-0.997107
H	1.456766	-1.850751	-1.211970
H	1.289647	-2.040956	1.351761
H	2.997510	-1.693636	1.417657
H	2.537548	-4.112900	1.510346
H	1.673678	-4.045856	-0.007219
H	4.011512	-4.939377	-0.268921
H	3.785958	-3.483018	-1.220505
H	4.659085	-3.407399	0.306731
H	4.309657	1.969368	0.426781
H	4.269496	0.726518	-0.826845
H	4.130422	0.266733	0.859039
H	0.702642	4.472713	0.592724
H	-2.003267	3.321170	0.604668
H	-1.552946	4.989473	0.853521
H	-3.156399	0.672472	1.396984
H	-4.555271	0.520681	0.350164
H	-3.045252	1.177790	-0.302861
H	-3.431176	-2.360101	-1.509842
H	-4.726956	-1.206095	-1.260033
H	-3.257095	-0.690738	-2.096300
H	-1.021372	5.234796	-1.580275
H	-2.683548	4.702458	-1.337062
H	-1.457964	3.544270	-1.848314

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	O4	1.441150
S1	N7	1.631469
S1	O3	1.443466
S1	O2	1.636315
O2	C14	1.382258
N5	C16	1.339064
N5	C13	1.323355
N6	C14	1.307763
N6	C16	1.332313
N7	C19	1.463292
N7	C20	1.463796
N8	C18	1.447003
N8	C16	1.346156
N8	H34	1.007122
C9	H22	1.091529
C9	C11	1.500344
C9	H23	1.092198
C9	C10	1.532810
C10	C12	1.524489
C10	H24	1.091972
C10	H25	1.094656
C11	C14	1.381401
C11	C13	1.405392
C12	H26	1.092877
C12	H27	1.094445
C12	C15	1.521645
C13	C17	1.493612
C15	H30	1.091929
C15	H29	1.090813
C15	H28	1.090757
C17	H32	1.091417
C17	H33	1.090736
C17	H31	1.087009
C18	H36	1.089249
C18	H35	1.089394
C18	C21	1.519409
C19	H37	1.085199
C19	H38	1.087310
C19	H39	1.090830
C20	H40	1.085477
C20	H41	1.087237
C20	H42	1.091827
C21	H43	1.090752
C21	H45	1.089922
C21	H44	1.090637

Solvation input


CPCM Dielectric	-0.02943909Eh
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	-1352.85281733	Eh
Nuclear Repulsion	2079.85722995	Eh
Electronic Energy	-3432.71004727	Eh
One Electron Energy	-5984.82520609	Eh
Two Electron Energy	2552.11515882	Eh
Potential Energy	-2700.56961703	Eh
Kinetic Energy	1347.71679970	Eh
Virial Ratio	2.00381090
Dispersion correction	-0.023798386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17718	-8.89694	-0.71976
y	0.27709	1.64211	1.91921
z	-5.30484	4.09783	-1.20702
μ [Debye]			6.04622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85281733	Eh
Final Single Point Energy	-1352.87661571
CPCM Dielectric	-0.02943909	Eh
Nuclear Repulsion	2079.85722995	Eh
Dispersion correction	-0.023798386	Eh

Report data

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