bupirimate_CONF5_gas

Title:	bupirimate_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380797
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_CONF5_gas
S	-1.610568	-1.323417	0.183950
O	-0.502419	-0.781309	-0.913171
O	-1.384894	-0.630033	1.422379
O	-1.503948	-2.750239	0.071097
N	1.871835	2.413074	-0.227827
N	-0.274341	1.450751	-0.483848
N	-3.052750	-0.871868	-0.438065
N	-0.008389	3.700366	-0.076960
C	2.274356	-1.303563	-0.747834
C	2.355805	-2.037931	0.592668
C	1.674570	0.065303	-0.622083
C	2.944140	-3.435749	0.461085
C	2.428234	1.226986	-0.405729
C	0.306796	0.287964	-0.646268
C	3.026992	-4.164428	1.794136
C	0.540556	2.479621	-0.262662
C	3.924423	1.177654	-0.354330
C	-1.413388	3.912017	0.172735
C	-3.441900	0.525010	-0.328322
C	-3.469813	-1.519255	-1.672305
C	-1.859223	3.490769	1.567149
H	3.275404	-1.231320	-1.180068
H	1.691946	-1.904677	-1.448822
H	1.357876	-2.105112	1.034113
H	2.954472	-1.450063	1.296596
H	2.333558	-4.017320	-0.235633
H	3.940793	-3.373165	0.012545
H	2.039305	-4.270083	2.244786
H	3.446020	-5.164261	1.679537
H	3.655011	-3.623042	2.503583
H	4.340326	0.876894	-1.317702
H	4.274748	0.455304	0.383876
H	4.320545	2.157039	-0.100104
H	0.644157	4.413930	0.197650
H	-1.613915	4.972795	0.015993
H	-1.986191	3.375041	-0.583542
H	-4.526088	0.571986	-0.423893
H	-2.985241	1.145916	-1.102015
H	-3.169998	0.923873	0.643194
H	-4.548141	-1.397643	-1.764630
H	-2.994124	-1.080121	-2.553841
H	-3.255414	-2.583021	-1.641521
H	-1.655397	2.434194	1.739741
H	-2.930126	3.656033	1.694491
H	-1.341640	4.063662	2.337199

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	1.634224
S1	O3	1.437156
S1	O4	1.435244
S1	O2	1.650924
O2	C14	1.367264
N5	C16	1.333396
N5	C13	1.322132
N6	C14	1.310028
N6	C16	1.330997
N7	C19	1.454218
N7	C20	1.454785
N8	C18	1.442625
N8	C16	1.351312
N8	H34	1.005187
C9	H22	1.092768
C9	C11	1.499784
C9	C10	1.530646
C9	H23	1.091753
C10	H24	1.093275
C10	C12	1.522284
C10	H25	1.095219
C11	C14	1.385990
C11	C13	1.401544
C12	H27	1.094725
C12	H26	1.093824
C12	C15	1.521467
C13	C17	1.497884
C15	H30	1.091248
C15	H29	1.090130
C15	H28	1.090768
C17	H31	1.091567
C17	H32	1.090626
C17	H33	1.086618
C18	C21	1.523355
C18	H35	1.090885
C18	H36	1.090138
C19	H39	1.084834
C19	H37	1.089405
C19	H38	1.092091
C20	H42	1.085593
C20	H40	1.089084
C20	H41	1.093720
C21	H43	1.089809
C21	H44	1.091037
C21	H45	1.090447

Total SCF energy

	Value	Units
Total Energy	-1352.83657390	Eh
Nuclear Repulsion	2083.96820866	Eh
Electronic Energy	-3436.80478256	Eh
One Electron Energy	-5992.00185740	Eh
Two Electron Energy	2555.19707484	Eh
Potential Energy	-2700.58352808	Eh
Kinetic Energy	1347.74695418	Eh
Virial Ratio	2.00377639
Dispersion correction	-0.023881571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33913	-7.77920	-0.44007
y	-2.23266	3.29424	1.06158
z	3.49870	-4.26066	-0.76196
μ [Debye]			3.50472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8365739	Eh
Final Single Point Energy	-1352.86045547
Nuclear Repulsion	2083.96820866	Eh
Dispersion correction	-0.023881571	Eh

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