bupirimate_CONF61_gas

Title:	bupirimate_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380793
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_CONF61_gas
S	-1.564364	-1.412834	0.566803
O	-0.492110	-0.737969	-0.488138
O	-1.279757	-0.875797	1.869753
O	-1.481709	-2.814711	0.269995
N	1.793450	2.455820	0.458968
N	-0.271029	1.510283	-0.208986
N	-3.027406	-0.871764	0.073215
N	-0.010921	3.783962	0.025810
C	2.153653	-1.301940	0.389137
C	2.682222	-1.810252	-0.954072
C	1.583084	0.082052	0.300896
C	3.215063	-3.238956	-0.896930
C	2.318237	1.247158	0.562348
C	0.281048	0.326227	-0.101409
C	2.133580	-4.285603	-0.660115
C	0.514171	2.542903	0.090869
C	3.752000	1.176913	0.989392
C	-1.338336	4.082368	-0.449660
C	-3.492736	-1.329571	-1.226425
C	-3.393188	0.499230	0.394843
C	-1.494817	3.979636	-1.960796
H	1.399912	-1.988992	0.775459
H	2.961671	-1.321242	1.124450
H	3.472915	-1.138189	-1.301937
H	1.884705	-1.750960	-1.700107
H	3.724831	-3.460062	-1.838260
H	3.980754	-3.313299	-0.117951
H	1.363098	-4.234546	-1.430798
H	2.551565	-5.292360	-0.675966
H	1.633126	-4.158310	0.299741
H	4.178754	2.175617	1.026518
H	4.344727	0.564990	0.308680
H	3.840545	0.729819	1.981310
H	0.640211	4.532442	0.182626
H	-2.049081	3.417848	0.044059
H	-1.578989	5.092446	-0.115544
H	-4.574863	-1.209387	-1.256119
H	-3.270491	-2.383073	-1.366118
H	-3.055860	-0.755748	-2.048861
H	-2.962109	1.216166	-0.307040
H	-4.479881	0.566858	0.358228
H	-3.072486	0.755353	1.399767
H	-0.815745	4.659775	-2.475443
H	-2.512737	4.235284	-2.257863
H	-1.287853	2.966746	-2.303035

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	1.636117
S1	O3	1.437737
S1	O4	1.435335
S1	O2	1.648658
O2	C14	1.371075
N5	C13	1.321723
N5	C16	1.334030
N6	C14	1.310859
N6	C16	1.331449
N7	C20	1.454945
N7	C19	1.454367
N8	C18	1.441232
N8	H34	1.004384
N8	C16	1.349141
C9	C11	1.499590
C9	H23	1.092681
C9	H22	1.090601
C9	C10	1.530352
C10	C12	1.525903
C10	H25	1.093671
C10	H24	1.094474
C11	C14	1.384474
C11	C13	1.402241
C12	H26	1.093094
C12	C15	1.523534
C12	H27	1.094814
C13	C17	1.497657
C15	H29	1.090194
C15	H30	1.089946
C15	H28	1.090964
C17	H33	1.091620
C17	H31	1.086695
C17	H32	1.090479
C18	C21	1.522686
C18	H36	1.090782
C18	H35	1.091102
C19	H38	1.085713
C19	H37	1.089185
C19	H39	1.093862
C20	H42	1.085505
C20	H41	1.089411
C20	H40	1.092001
C21	H44	1.090764
C21	H43	1.090224
C21	H45	1.088994

Total SCF energy

	Value	Units
Total Energy	-1352.83507115	Eh
Nuclear Repulsion	2082.98472198	Eh
Electronic Energy	-3435.81979313	Eh
One Electron Energy	-5990.01601819	Eh
Two Electron Energy	2554.19622506	Eh
Potential Energy	-2700.57843379	Eh
Kinetic Energy	1347.74336264	Eh
Virial Ratio	2.00377795
Dispersion correction	-0.023607341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62834	-7.03312	-0.40478
y	-0.34236	1.63887	1.29651
z	-10.63304	9.80580	-0.82724
μ [Debye]			4.04226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83507115	Eh
Final Single Point Energy	-1352.85867849
Nuclear Repulsion	2082.98472198	Eh
Dispersion correction	-0.023607341	Eh

Report data

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