bupirimate_CONF151_gas

Title:	bupirimate_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380829
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_CONF151_gas
S	-1.875040	-1.142721	1.158068
O	-0.220763	-1.047541	1.052503
O	-2.385257	-0.050532	1.934118
O	-2.011592	-2.508041	1.575361
N	1.905052	2.180504	-0.088380
N	-0.161315	1.166620	0.454562
N	-2.399301	-1.014651	-0.379479
N	-0.008880	3.412656	-0.034790
C	2.505598	-1.479418	0.676275
C	2.238127	-2.485623	-0.449005
C	1.847472	-0.143084	0.477492
C	2.714820	-2.034730	-1.823175
C	2.519372	1.018434	0.084683
C	0.476826	0.041863	0.651313
C	2.383031	-3.043050	-2.913856
C	0.589358	2.213558	0.112776
C	3.998997	1.022588	-0.155519
C	-1.395472	3.703730	0.228907
C	-1.954547	-2.011661	-1.335061
C	-2.811198	0.256660	-0.942052
C	-2.208980	3.927551	-1.037999
H	2.172813	-1.915870	1.620579
H	3.583849	-1.341943	0.780049
H	1.168824	-2.709148	-0.490804
H	2.727234	-3.429583	-0.189974
H	2.263384	-1.069745	-2.071645
H	3.796412	-1.867693	-1.799357
H	2.846683	-4.010620	-2.715762
H	1.305886	-3.207225	-2.983601
H	2.728083	-2.706314	-3.891541
H	4.314610	2.008692	-0.485227
H	4.284153	0.292289	-0.913041
H	4.547365	0.772258	0.754133
H	0.609381	4.162287	-0.292391
H	-1.808011	2.880621	0.810313
H	-1.451778	4.591990	0.863485
H	-2.727802	-2.130068	-2.093737
H	-1.812286	-2.975133	-0.854328
H	-1.024849	-1.717300	-1.831863
H	-3.690387	0.083937	-1.564278
H	-3.078023	0.957776	-0.159477
H	-2.025235	0.702173	-1.553947
H	-1.824700	4.768368	-1.616701
H	-3.249708	4.143332	-0.793627
H	-2.187196	3.046851	-1.679309

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	O4	1.434182
S1	O2	1.660372
S1	O3	1.433685
S1	N7	1.629510
O2	C14	1.354395
N5	C13	1.325800
N5	C16	1.331393
N6	C14	1.308057
N6	C16	1.332819
N7	C19	1.450852
N7	C20	1.449958
N8	C18	1.441145
N8	C16	1.348147
N8	H34	1.005262
C9	H23	1.091922
C9	C10	1.533051
C9	H22	1.092221
C9	C11	1.502808
C10	H25	1.094250
C10	H24	1.093215
C10	C12	1.522788
C11	C14	1.393947
C11	C13	1.398168
C12	H27	1.094673
C12	C15	1.521965
C12	H26	1.093951
C13	C17	1.499001
C15	H29	1.091815
C15	H30	1.090101
C15	H28	1.091057
C17	H31	1.086609
C17	H32	1.090179
C17	H33	1.091256
C18	H36	1.093099
C18	H35	1.088912
C18	C21	1.522150
C19	H38	1.086103
C19	H37	1.089740
C19	H39	1.094440
C20	H42	1.091162
C20	H40	1.090858
C20	H41	1.084059
C21	H43	1.090661
C21	H45	1.089672
C21	H44	1.090593

Total SCF energy

	Value	Units
Total Energy	-1352.83272312	Eh
Nuclear Repulsion	2102.82653902	Eh
Electronic Energy	-3455.65926214	Eh
One Electron Energy	-6029.24876953	Eh
Two Electron Energy	2573.58950739	Eh
Potential Energy	-2700.57918887	Eh
Kinetic Energy	1347.74646574	Eh
Virial Ratio	2.00377390
Dispersion correction	-0.025138918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79735	-10.34392	0.45343
y	-0.42619	1.17660	0.75041
z	-22.32359	20.64113	-1.68245
μ [Debye]			4.82230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83272312	Eh
Final Single Point Energy	-1352.85786204
Nuclear Repulsion	2102.82653902	Eh
Dispersion correction	-0.025138918	Eh

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