bupirimate_CONF43_gas

Title:	bupirimate_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380801
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_CONF43_gas
S	-1.818403	-1.378571	-0.267680
O	-0.629919	-0.976602	0.811240
O	-1.887563	-2.803812	-0.111222
O	-1.517207	-0.755097	-1.526432
N	1.897930	2.130246	0.348904
N	-0.286883	1.228741	0.314214
N	-3.189345	-0.740201	0.344887
N	0.107390	3.443445	-0.176871
C	2.095321	-1.579159	1.095779
C	2.064579	-2.538614	-0.101748
C	1.583152	-0.198157	0.791905
C	3.008923	-2.169330	-1.241108
C	2.388802	0.942041	0.665358
C	0.230144	0.062460	0.608857
C	4.474926	-2.441621	-0.930791
C	0.582818	2.226043	0.163759
C	3.871202	0.886988	0.876268
C	-1.239253	3.681759	-0.634729
C	-3.667449	-1.276794	1.608951
C	-3.475782	0.668935	0.139551
C	-1.507929	3.193615	-2.052138
H	1.504016	-2.016646	1.903030
H	3.113266	-1.515073	1.484204
H	1.044463	-2.611172	-0.480371
H	2.313304	-3.541929	0.258148
H	2.726871	-2.740856	-2.128423
H	2.866787	-1.119153	-1.514494
H	4.643606	-3.504556	-0.750006
H	5.120150	-2.143573	-1.757562
H	4.818619	-1.907720	-0.043256
H	4.353225	0.258221	0.127026
H	4.123426	0.473012	1.853201
H	4.289906	1.887091	0.804242
H	0.816221	4.127564	-0.376393
H	-1.932315	3.210192	0.062053
H	-1.417776	4.755864	-0.566189
H	-3.536869	-2.353614	1.647039
H	-4.733636	-1.065783	1.679622
H	-3.165429	-0.821453	2.467168
H	-4.558052	0.792257	0.174742
H	-3.017845	1.298297	0.904936
H	-3.127577	0.995976	-0.834445
H	-1.342855	2.119902	-2.137556
H	-0.858907	3.693736	-2.771690
H	-2.540105	3.401143	-2.338618

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	1.631636
S1	O3	1.435470
S1	O4	1.436626
S1	O2	1.654733
O2	C14	1.363934
N5	C13	1.323982
N5	C16	1.331531
N6	C14	1.309329
N6	C16	1.331776
N7	C19	1.454088
N7	C20	1.452540
N8	C18	1.442177
N8	H34	1.005121
N8	C16	1.350603
C9	H23	1.091418
C9	H22	1.092104
C9	C10	1.534787
C9	C11	1.503936
C10	H24	1.090530
C10	H25	1.094546
C10	C12	1.525220
C11	C14	1.389985
C11	C13	1.401834
C12	C15	1.523025
C12	H26	1.092485
C12	H27	1.094447
C13	C17	1.498340
C15	H29	1.090274
C15	H28	1.091314
C15	H30	1.091281
C17	H32	1.090592
C17	H33	1.086603
C17	H31	1.090439
C18	H36	1.090995
C18	C21	1.522997
C18	H35	1.090053
C19	H37	1.085377
C19	H38	1.089162
C19	H39	1.093570
C20	H42	1.084837
C20	H40	1.089842
C20	H41	1.091612
C21	H43	1.089681
C21	H45	1.091112
C21	H44	1.090461

Total SCF energy

	Value	Units
Total Energy	-1352.83358136	Eh
Nuclear Repulsion	2103.17714943	Eh
Electronic Energy	-3456.01073079	Eh
One Electron Energy	-6030.36060658	Eh
Two Electron Energy	2574.34987578	Eh
Potential Energy	-2700.57303973	Eh
Kinetic Energy	1347.73945837	Eh
Virial Ratio	2.00377975
Dispersion correction	-0.025146533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26304	-11.64283	-0.37979
y	2.47610	-1.30235	1.17375
z	-2.14472	2.88688	0.74217
μ [Debye]			3.65943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83358136	Eh
Final Single Point Energy	-1352.85872789
Nuclear Repulsion	2103.17714943	Eh
Dispersion correction	-0.025146533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License