bupirimate_CONF116_gas

Title:	bupirimate_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380835
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_CONF116_gas
S	-1.832877	-1.350864	0.491015
O	-0.652710	-0.761826	-0.498967
O	-1.567033	-0.859688	1.815749
O	-1.854093	-2.749112	0.168777
N	1.787267	2.272877	0.575559
N	-0.315442	1.464744	-0.152284
N	-3.219100	-0.681386	-0.059047
N	0.071524	3.713512	0.150873
C	1.949263	-1.492286	0.393299
C	2.478811	-1.977035	-0.958481
C	1.448323	-0.079552	0.340841
C	2.955383	-3.425835	-0.947457
C	2.242032	1.034424	0.650640
C	0.168452	0.248401	-0.072708
C	4.160542	-3.678218	-0.050940
C	0.521354	2.442318	0.189800
C	3.660685	0.871858	1.102967
C	-1.231434	4.106226	-0.323106
C	-3.520263	0.693694	0.306434
C	-3.649183	-1.060063	-1.395227
C	-1.381531	4.061408	-1.837897
H	1.156471	-2.165184	0.727605
H	2.730659	-1.566583	1.151430
H	3.295848	-1.324897	-1.286829
H	1.686519	-1.867113	-1.702617
H	2.128003	-4.074307	-0.644632
H	3.205383	-3.717286	-1.970796
H	4.994694	-3.026043	-0.317944
H	3.933544	-3.507831	1.001959
H	4.509068	-4.707329	-0.139607
H	3.702252	0.401784	2.087454
H	4.143496	1.843138	1.169062
H	4.231232	0.238798	0.422714
H	0.761310	4.416677	0.346926
H	-1.985561	3.471382	0.145030
H	-1.413058	5.118205	0.041527
H	-3.219886	0.892029	1.330406
H	-4.599946	0.823176	0.237986
H	-3.027564	1.412291	-0.351725
H	-4.717941	-0.864553	-1.472121
H	-3.133401	-0.489180	-2.172647
H	-3.491656	-2.120876	-1.565150
H	-2.376939	4.395657	-2.133469
H	-1.240558	3.047905	-2.210707
H	-0.652697	4.709130	-2.325834

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	1.634743
S1	O4	1.435056
S1	O3	1.437653
S1	O2	1.649189
O2	C14	1.369877
N5	C13	1.321444
N5	C16	1.334187
N6	C14	1.311479
N6	C16	1.331503
N7	C19	1.454345
N7	C20	1.453872
N8	C18	1.441034
N8	H34	1.004332
N8	C16	1.348998
C9	C11	1.499837
C9	H23	1.091266
C9	H22	1.092278
C9	C10	1.530592
C10	C12	1.525209
C10	H25	1.092496
C10	H24	1.095740
C11	C14	1.384430
C11	C13	1.402459
C12	H27	1.093008
C12	H26	1.093973
C12	C15	1.523105
C13	C17	1.497866
C15	H28	1.091986
C15	H29	1.090484
C15	H30	1.090138
C17	H31	1.091747
C17	H32	1.086674
C17	H33	1.090428
C18	H36	1.090892
C18	H35	1.091277
C18	C21	1.522869
C19	H37	1.085395
C19	H38	1.089572
C19	H39	1.091928
C20	H42	1.085824
C20	H40	1.089211
C20	H41	1.093764
C21	H45	1.090333
C21	H44	1.089059
C21	H43	1.090836

Total SCF energy

	Value	Units
Total Energy	-1352.83522357	Eh
Nuclear Repulsion	2069.63815279	Eh
Electronic Energy	-3422.47337637	Eh
One Electron Energy	-5963.25134082	Eh
Two Electron Energy	2540.77796446	Eh
Potential Energy	-2700.57619085	Eh
Kinetic Energy	1347.74096728	Eh
Virial Ratio	2.00377985
Dispersion correction	-0.023217887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.29849	-11.56393	-0.26544
y	0.98979	0.35268	1.34248
z	-9.43680	8.60430	-0.83251
μ [Debye]			4.07146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83522357	Eh
Final Single Point Energy	-1352.85844146
Nuclear Repulsion	2069.63815279	Eh
Dispersion correction	-0.023217887	Eh

Report data

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