bupirimate_CONF39_gas

Title:	bupirimate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380804
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_CONF39_gas
S	-2.194633	-0.407655	-0.037167
O	-0.566645	-0.694676	0.125922
O	-2.435843	0.073295	-1.366607
O	-2.638959	0.284300	1.139390
N	2.067651	2.357038	0.264536
N	-0.130062	1.536198	-0.034921
N	-2.690848	-1.965365	0.052734
N	0.333334	3.770011	-0.217490
C	2.109818	-1.402843	0.662353
C	2.416789	-2.130658	-0.647255
C	1.646276	0.008467	0.455577
C	2.892939	-3.561245	-0.433379
C	2.494018	1.121091	0.476210
C	0.322520	0.331345	0.178338
C	3.202255	-4.282195	-1.737078
C	0.767579	2.519144	0.015172
C	3.959445	0.965950	0.751252
C	-1.051509	4.114142	-0.446644
C	-2.598863	-2.624862	1.344747
C	-2.414413	-2.823515	-1.087532
C	-1.898200	4.143270	0.817702
H	1.356278	-1.966544	1.218539
H	3.002102	-1.409703	1.293154
H	3.175351	-1.571151	-1.204261
H	1.523200	-2.130959	-1.278727
H	3.783434	-3.557209	0.202925
H	2.130904	-4.117280	0.121799
H	2.322857	-4.330340	-2.381264
H	3.987327	-3.770394	-2.295839
H	3.537771	-5.304336	-1.561046
H	4.134198	0.599320	1.764484
H	4.459033	1.925048	0.644777
H	4.423000	0.252929	0.068170
H	1.018099	4.495683	-0.103302
H	-1.060628	5.090988	-0.932304
H	-1.477084	3.403772	-1.156336
H	-2.881874	-1.946351	2.143588
H	-1.595937	-3.014400	1.543779
H	-3.300933	-3.457656	1.349941
H	-1.393044	-3.216262	-1.076810
H	-3.108035	-3.662676	-1.053695
H	-2.581453	-2.290779	-2.018539
H	-1.493505	4.841082	1.551601
H	-1.953236	3.154083	1.269150
H	-2.915770	4.456687	0.581726

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	1.434192
S1	N7	1.637306
S1	O2	1.661121
S1	O4	1.435449
O2	C14	1.358706
N5	C13	1.324447
N5	C16	1.333660
N6	C14	1.304600
N6	C16	1.332085
N7	C19	1.453511
N7	C20	1.453631
N8	H34	1.004262
N8	C16	1.344384
N8	C18	1.445243
C9	H23	1.092762
C9	C11	1.499808
C9	C10	1.529385
C9	H22	1.093126
C10	H24	1.094861
C10	C12	1.522840
C10	H25	1.094193
C11	C13	1.398937
C11	C14	1.390483
C12	H26	1.094477
C12	H27	1.094575
C12	C15	1.521538
C13	C17	1.499064
C15	H29	1.091097
C15	H30	1.090106
C15	H28	1.091162
C17	H31	1.091602
C17	H32	1.086643
C17	H33	1.090818
C18	H35	1.090952
C18	H36	1.090597
C18	C21	1.521941
C19	H38	1.094173
C19	H37	1.085642
C19	H39	1.089254
C20	H40	1.094331
C20	H42	1.085580
C20	H41	1.089242
C21	H45	1.090579
C21	H43	1.090563
C21	H44	1.088726

Total SCF energy

	Value	Units
Total Energy	-1352.83750515	Eh
Nuclear Repulsion	2057.62077462	Eh
Electronic Energy	-3410.45827977	Eh
One Electron Energy	-5939.40395963	Eh
Two Electron Energy	2528.94567986	Eh
Potential Energy	-2700.58650389	Eh
Kinetic Energy	1347.74899874	Eh
Virial Ratio	2.00377556
Dispersion correction	-0.021976407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.77633	-14.20346	0.57287
y	-16.41743	15.18797	-1.22946
z	-1.29714	1.49425	0.19711
μ [Debye]			3.48384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83750515	Eh
Final Single Point Energy	-1352.85948155
Nuclear Repulsion	2057.62077462	Eh
Dispersion correction	-0.021976407	Eh

Report data

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