bupirimate_CONF55_gas

Title:	bupirimate_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380794
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_CONF55_gas
S	-1.812296	-1.262432	0.545265
O	-0.646711	-0.800836	-0.525599
O	-1.563964	-0.567656	1.779321
O	-1.803160	-2.694389	0.445779
N	1.858292	2.292321	0.165539
N	-0.265111	1.443352	-0.443655
N	-3.209468	-0.714934	-0.106207
N	0.179795	3.703046	-0.464813
C	1.953103	-1.470207	0.429945
C	2.493014	-2.117638	-0.848145
C	1.477543	-0.065316	0.207658
C	2.942977	-3.562723	-0.658362
C	2.292095	1.063013	0.382536
C	0.199114	0.236207	-0.230002
C	4.119165	-3.728336	0.294878
C	0.593960	2.438380	-0.234406
C	3.710811	0.928256	0.843632
C	-1.187005	4.070658	-0.734983
C	-3.518905	0.699587	0.033691
C	-3.617776	-1.302322	-1.372470
C	-2.060387	4.137636	0.510648
H	1.144521	-2.088422	0.825986
H	2.722480	-1.468880	1.204129
H	3.325597	-1.521397	-1.237291
H	1.712940	-2.082725	-1.612306
H	2.096503	-4.159404	-0.305987
H	3.213814	-3.973751	-1.634218
H	3.867442	-3.432403	1.313733
H	4.449275	-4.766455	0.336719
H	4.972958	-3.125965	-0.022131
H	4.203933	1.896227	0.817515
H	4.271582	0.230325	0.220825
H	3.753740	0.548807	1.866231
H	0.837232	4.416961	-0.204117
H	-1.173369	5.038965	-1.237659
H	-1.602787	3.358082	-1.447336
H	-2.979320	1.318434	-0.686737
H	-3.285373	1.042331	1.036708
H	-4.590654	0.817863	-0.121270
H	-4.687721	-1.135710	-1.489690
H	-3.099319	-0.853345	-2.224396
H	-3.445841	-2.374422	-1.372751
H	-1.701566	4.895623	1.207385
H	-2.065594	3.180292	1.030240
H	-3.089276	4.387436	0.247676

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	1.437803
S1	O4	1.435438
S1	N7	1.635928
S1	O2	1.648760
O2	C14	1.370495
N5	C13	1.321541
N5	C16	1.334101
N6	C14	1.310859
N6	C16	1.331116
N7	C19	1.454714
N7	C20	1.454360
N8	C18	1.440928
N8	H34	1.004918
N8	C16	1.350555
C9	H23	1.091469
C9	C11	1.499762
C9	H22	1.092174
C9	C10	1.531073
C10	C12	1.525370
C10	H25	1.092555
C10	H24	1.095506
C11	C14	1.384501
C11	C13	1.402570
C12	H26	1.093945
C12	H27	1.092974
C12	C15	1.522995
C13	C17	1.497840
C15	H30	1.091929
C15	H29	1.090144
C15	H28	1.090416
C17	H33	1.091574
C17	H31	1.086655
C17	H32	1.090624
C18	H35	1.091095
C18	H36	1.089994
C18	C21	1.522787
C19	H38	1.085382
C19	H39	1.089334
C19	H37	1.092310
C20	H42	1.085799
C20	H40	1.089166
C20	H41	1.093689
C21	H43	1.090293
C21	H45	1.090948
C21	H44	1.089271

Total SCF energy

	Value	Units
Total Energy	-1352.83507204	Eh
Nuclear Repulsion	2072.31914128	Eh
Electronic Energy	-3425.15421332	Eh
One Electron Energy	-5968.60019235	Eh
Two Electron Energy	2543.44597903	Eh
Potential Energy	-2700.57537561	Eh
Kinetic Energy	1347.74030357	Eh
Virial Ratio	2.00378023
Dispersion correction	-0.023591197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76053	-10.08093	-0.32040
y	-0.18901	1.35462	1.16562
z	-4.17655	3.32143	-0.85512
μ [Debye]			3.76370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83507204	Eh
Final Single Point Energy	-1352.85866324
Nuclear Repulsion	2072.31914128	Eh
Dispersion correction	-0.023591197	Eh

Report data

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