bupirimate_CONF109_gas

Title:	bupirimate_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380838
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_CONF109_gas
S	-1.699191	-1.482919	-0.855805
O	-0.637340	-0.920250	0.272769
O	-1.783836	-2.881369	-0.547815
O	-1.266135	-0.989377	-2.135505
N	1.876767	2.150217	-0.478960
N	-0.253962	1.315119	0.120569
N	-3.129286	-0.789192	-0.476914
N	0.168015	3.575946	0.018103
C	1.995111	-1.629447	-0.550521
C	2.223860	-2.351457	0.781230
C	1.518176	-0.211357	-0.408553
C	3.300238	-1.721806	1.655178
C	2.325493	0.915539	-0.628015
C	0.222160	0.102764	-0.031557
C	3.470252	-2.445618	2.983185
C	0.604332	2.305945	-0.112865
C	3.752745	0.783216	-1.063985
C	-1.134473	3.947542	0.509976
C	-3.363155	0.589136	-0.879395
C	-3.721721	-1.154135	0.799752
C	-1.297510	3.795048	2.016161
H	2.923631	-1.642378	-1.124658
H	1.281924	-2.202356	-1.147079
H	2.497219	-3.388546	0.564730
H	1.283888	-2.400617	1.335960
H	4.254019	-1.721345	1.117313
H	3.055297	-0.672537	1.844591
H	2.545261	-2.427485	3.561589
H	3.741390	-3.491953	2.833591
H	4.249067	-1.987480	3.593091
H	4.210537	1.766334	-1.131280
H	3.820216	0.304170	-2.042248
H	4.329464	0.173766	-0.368175
H	0.872658	4.282304	-0.097886
H	-1.303169	4.984913	0.217869
H	-1.891096	3.355960	-0.007394
H	-2.951569	0.775665	-1.866281
H	-2.931066	1.302026	-0.174560
H	-4.441267	0.738773	-0.928375
H	-3.596269	-2.215027	0.994478
H	-3.297982	-0.581937	1.629850
H	-4.790013	-0.948930	0.745353
H	-2.292751	4.115551	2.326911
H	-0.568196	4.399780	2.555601
H	-1.168886	2.756138	2.316428

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	1.634010
S1	O3	1.434463
S1	O4	1.438316
S1	O2	1.648576
O2	C14	1.370369
N5	C13	1.322120
N5	C16	1.333180
N6	C14	1.311350
N6	C16	1.331501
N7	C20	1.453973
N7	C19	1.454811
N8	C18	1.441006
N8	H34	1.004449
N8	C16	1.349232
C9	C11	1.502864
C9	H23	1.092127
C9	C10	1.532053
C9	H22	1.091765
C10	H25	1.092561
C10	H24	1.094144
C10	C12	1.522772
C11	C14	1.385805
C11	C13	1.403502
C12	C15	1.521976
C12	H26	1.094987
C12	H27	1.094001
C13	C17	1.498208
C15	H30	1.090151
C15	H29	1.091197
C15	H28	1.091095
C17	H31	1.086565
C17	H32	1.091346
C17	H33	1.090039
C18	C21	1.522639
C18	H35	1.090836
C18	H36	1.090926
C19	H37	1.085422
C19	H39	1.089548
C19	H38	1.091653
C20	H40	1.085886
C20	H42	1.089181
C20	H41	1.093631
C21	H45	1.089054
C21	H43	1.090776
C21	H44	1.090227

Total SCF energy

	Value	Units
Total Energy	-1352.83495024	Eh
Nuclear Repulsion	2084.41745450	Eh
Electronic Energy	-3437.25240474	Eh
One Electron Energy	-5992.78271542	Eh
Two Electron Energy	2555.53031068	Eh
Potential Energy	-2700.57653760	Eh
Kinetic Energy	1347.74158737	Eh
Virial Ratio	2.00377918
Dispersion correction	-0.023639711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.45773	-9.79887	-0.34115
y	4.68197	-3.28439	1.39759
z	15.67457	-14.89393	0.78064
μ [Debye]			4.16034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83495024	Eh
Final Single Point Energy	-1352.85858995
Nuclear Repulsion	2084.4174545	Eh
Dispersion correction	-0.023639711	Eh

Report data

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