bupirimate_CONF354_water

Title:	bupirimate_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380697
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_CONF354_water
S	-2.040253	-0.634544	-0.796506
O	-0.845205	-0.352672	0.284688
O	-1.404892	-0.841991	-2.076476
O	-3.039335	0.395026	-0.657669
N	1.987014	2.460848	-0.353246
N	-0.252923	1.839275	0.089092
N	-2.629140	-2.039505	-0.231385
N	0.362357	4.049825	-0.090128
C	1.758415	-1.308616	-0.395449
C	2.037119	-1.961410	0.958254
C	1.398532	0.143812	-0.298193
C	2.338399	-3.448251	0.830364
C	2.329172	1.185947	-0.444295
C	0.124020	0.589220	-0.004610
C	2.625881	-4.107177	2.169984
C	0.702177	2.747986	-0.110692
C	3.767183	0.888973	-0.719520
C	-0.911141	4.542470	0.388924
C	-1.722881	-3.187221	-0.268736
C	-3.430372	-1.971817	0.991780
C	-1.049848	4.533932	1.902071
H	2.635441	-1.425168	-1.035123
H	0.961430	-1.856457	-0.902514
H	1.177684	-1.818772	1.620327
H	2.879401	-1.455525	1.441131
H	1.490653	-3.948342	0.350248
H	3.191588	-3.589677	0.160140
H	1.778671	-4.007538	2.851228
H	2.831909	-5.172143	2.055885
H	3.492574	-3.655475	2.656197
H	4.182394	0.206284	0.022864
H	4.356347	1.802449	-0.714051
H	3.888033	0.412228	-1.693938
H	1.133821	4.697172	-0.089461
H	-1.017386	5.559901	0.014917
H	-1.711088	3.960757	-0.066625
H	-1.011462	-3.178506	0.559674
H	-1.187634	-3.238313	-1.212097
H	-2.328605	-4.086775	-0.189814
H	-2.820022	-1.819606	1.883880
H	-4.180810	-1.190515	0.926860
H	-3.951469	-2.921096	1.089474
H	-2.016802	4.946824	2.192262
H	-0.274479	5.139636	2.372627
H	-0.984595	3.523680	2.305742

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	O2	1.636023
S1	N7	1.624828
S1	O3	1.443967
S1	O4	1.441338
O2	C14	1.382118
N5	C16	1.338688
N5	C13	1.323153
N6	C14	1.309009
N6	C16	1.333374
N7	C19	1.462858
N7	C20	1.463792
N8	H34	1.007083
N8	C16	1.345617
N8	C18	1.447062
C9	H22	1.091761
C9	C11	1.499507
C9	C10	1.528505
C9	H23	1.091984
C10	H25	1.094773
C10	C12	1.522439
C10	H24	1.094219
C11	C13	1.404807
C11	C14	1.381651
C12	H27	1.094136
C12	H26	1.095114
C12	C15	1.520333
C13	C17	1.493927
C15	H30	1.091602
C15	H29	1.090696
C15	H28	1.091690
C17	H32	1.087006
C17	H33	1.091504
C17	H31	1.090687
C18	C21	1.519515
C18	H35	1.089190
C18	H36	1.088958
C19	H39	1.087349
C19	H38	1.085831
C19	H37	1.091996
C20	H40	1.091576
C20	H41	1.085267
C20	H42	1.087298
C21	H45	1.089870
C21	H43	1.090729
C21	H44	1.090641

Solvation input


CPCM Dielectric	-0.03458966Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85555652	Eh
Nuclear Repulsion	2058.34349725	Eh
Electronic Energy	-3411.19905377	Eh
One Electron Energy	-5941.71631638	Eh
Two Electron Energy	2530.51726261	Eh
Potential Energy	-2700.56898581	Eh
Kinetic Energy	1347.71342929	Eh
Virial Ratio	2.00381545
Dispersion correction	-0.022660427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.51396	-12.55837	0.95558
y	-14.10133	12.60351	-1.49782
z	15.28219	-13.59931	1.68288
μ [Debye]			6.22024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85555652	Eh
Final Single Point Energy	-1352.87821695
CPCM Dielectric	-0.03458966	Eh
Nuclear Repulsion	2058.34349725	Eh
Dispersion correction	-0.022660427	Eh

Report data

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