bupirimate_CONF53_gas

Title:	bupirimate_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380795
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_CONF53_gas
S	-2.110809	-0.463023	0.038827
O	-0.467329	-0.700400	0.025524
O	-2.497075	0.092325	-1.225808
O	-2.457580	0.137706	1.295654
N	2.082661	2.421606	0.155621
N	-0.108719	1.549933	-0.022811
N	-2.548415	-2.040446	0.073030
N	0.275723	3.804227	-0.095235
C	2.253083	-1.354887	0.302252
C	2.447373	-1.989559	-1.077562
C	1.743339	0.053476	0.224611
C	2.940198	-3.432627	-1.029819
C	2.559101	1.189217	0.251134
C	0.393022	0.350036	0.074880
C	1.927489	-4.411726	-0.450203
C	0.762792	2.556526	0.020990
C	4.045335	1.064844	0.402607
C	-1.133072	4.113923	-0.186482
C	-2.298676	-2.778636	1.300035
C	-2.366183	-2.814715	-1.143524
C	-1.868707	4.043911	1.144104
H	1.565333	-1.959514	0.897188
H	3.203667	-1.377837	0.841083
H	3.158118	-1.382717	-1.645939
H	1.505326	-1.943892	-1.632107
H	3.198795	-3.748775	-2.043526
H	3.870032	-3.482617	-0.454634
H	1.695988	-4.196667	0.593547
H	0.989167	-4.380703	-1.008366
H	2.298315	-5.435970	-0.492349
H	4.308297	0.641335	1.373723
H	4.508837	2.044250	0.320591
H	4.473175	0.410924	-0.358429
H	0.945476	4.544476	0.014471
H	-1.212269	5.115433	-0.611719
H	-1.596850	3.430204	-0.898231
H	-2.500083	-2.160092	2.169274
H	-1.272635	-3.154820	1.356338
H	-2.980437	-3.627718	1.329279
H	-2.625671	-2.225575	-2.017617
H	-1.341735	-3.185043	-1.250709
H	-3.040181	-3.669566	-1.103729
H	-2.910677	4.338480	1.013990
H	-1.421063	4.710963	1.881703
H	-1.859266	3.029419	1.539354

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	1.434195
S1	N7	1.637355
S1	O2	1.660588
S1	O4	1.435528
O2	C14	1.358696
N5	C13	1.324727
N5	C16	1.333560
N6	C14	1.304239
N6	C16	1.332171
N7	C19	1.453560
N7	C20	1.453515
N8	C18	1.445317
N8	H34	1.004277
N8	C16	1.344434
C9	H23	1.092921
C9	C11	1.499784
C9	H22	1.092027
C9	C10	1.531158
C10	C12	1.525648
C10	H25	1.094102
C10	H24	1.093832
C11	C14	1.390584
C11	C13	1.398599
C12	H26	1.092897
C12	C15	1.523210
C12	H27	1.094499
C13	C17	1.499101
C15	H29	1.092225
C15	H30	1.090121
C15	H28	1.090531
C17	H31	1.091593
C17	H32	1.086645
C17	H33	1.090795
C18	H35	1.090927
C18	H36	1.090481
C18	C21	1.522012
C19	H37	1.085697
C19	H38	1.094278
C19	H39	1.089309
C20	H41	1.094589
C20	H40	1.085568
C20	H42	1.089324
C21	H43	1.090597
C21	H45	1.088809
C21	H44	1.090594

Total SCF energy

	Value	Units
Total Energy	-1352.83636792	Eh
Nuclear Repulsion	2074.18769040	Eh
Electronic Energy	-3427.02405832	Eh
One Electron Energy	-5972.51800702	Eh
Two Electron Energy	2545.49394870	Eh
Potential Energy	-2700.58383351	Eh
Kinetic Energy	1347.74746560	Eh
Virial Ratio	2.00377586
Dispersion correction	-0.022977529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.74740	-12.08564	0.66176
y	-16.47859	15.25042	-1.22817
z	-0.32590	0.36923	0.04333
μ [Debye]			3.54780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83636792	Eh
Final Single Point Energy	-1352.85934545
Nuclear Repulsion	2074.1876904	Eh
Dispersion correction	-0.022977529	Eh

Report data

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