bupirimate_CONF27_water

Title:	bupirimate_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380704
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_CONF27_water
S	-1.674586	-1.298238	-0.165275
O	-0.590855	-0.678967	0.902130
O	-1.565432	-2.719503	0.050374
O	-1.394683	-0.732822	-1.461936
N	1.892328	2.367268	-0.048058
N	-0.281749	1.491064	0.258536
N	-3.139219	-0.812566	0.347980
N	0.040911	3.676523	-0.383089
C	2.187031	-1.284162	0.871221
C	2.259721	-2.164564	-0.379708
C	1.624279	0.076123	0.582475
C	2.747222	-3.581416	-0.097188
C	2.415166	1.193255	0.272824
C	0.266463	0.339192	0.546411
C	4.194037	-3.657988	0.369270
C	0.559677	2.473574	-0.059681
C	3.906412	1.100121	0.288871
C	-1.339533	3.845638	-0.788834
C	-3.482815	0.597233	0.170757
C	-3.596223	-1.368715	1.621698
C	-1.653934	3.254338	-2.153507
H	1.581805	-1.788800	1.627416
H	3.179871	-1.177711	1.310668
H	2.910897	-1.692591	-1.122664
H	1.269281	-2.216657	-0.839012
H	2.094665	-4.043959	0.649656
H	2.634441	-4.177043	-1.006427
H	4.348687	-3.156430	1.325526
H	4.510321	-4.693966	0.497294
H	4.867057	-3.197358	-0.356725
H	4.272201	0.878412	1.293022
H	4.352566	2.036746	-0.035852
H	4.265758	0.303413	-0.363700
H	0.704276	4.330740	-0.766741
H	-1.989515	3.412375	-0.029824
H	-1.539580	4.916060	-0.793076
H	-4.564356	0.675948	0.253842
H	-3.198585	0.949711	-0.815255
H	-3.025252	1.233786	0.928107
H	-3.444091	-2.442679	1.659443
H	-3.109763	-0.901339	2.480059
H	-4.665865	-1.186579	1.691184
H	-2.703278	3.414745	-2.403771
H	-1.464548	2.180922	-2.177075
H	-1.050586	3.722782	-2.932335

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	1.626179
S1	O4	1.442002
S1	O3	1.441670
S1	O2	1.642353
O2	C14	1.377744
N5	C13	1.324625
N5	C16	1.336935
N6	C14	1.307753
N6	C16	1.332136
N7	C20	1.463049
N7	C19	1.461848
N8	C18	1.448742
N8	H34	1.007592
N8	C16	1.349369
C9	C11	1.500146
C9	H23	1.090952
C9	H22	1.092149
C9	C10	1.531409
C10	C12	1.524777
C10	H25	1.092998
C10	H24	1.094885
C11	C14	1.383535
C11	C13	1.403342
C12	C15	1.522078
C12	H26	1.094327
C12	H27	1.092798
C13	C17	1.494238
C15	H28	1.090827
C15	H29	1.090723
C15	H30	1.091881
C17	H31	1.091456
C17	H32	1.087090
C17	H33	1.090744
C18	H35	1.089169
C18	H36	1.088963
C18	C21	1.520137
C19	H38	1.085010
C19	H37	1.087580
C19	H39	1.090020
C20	H40	1.085342
C20	H42	1.087261
C20	H41	1.091727
C21	H43	1.090635
C21	H45	1.090890
C21	H44	1.090250

Solvation input


CPCM Dielectric	-0.02914921Eh
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	-1352.85291744	Eh
Nuclear Repulsion	2085.48809767	Eh
Electronic Energy	-3438.34101511	Eh
One Electron Energy	-5996.01696335	Eh
Two Electron Energy	2557.67594824	Eh
Potential Energy	-2700.56899754	Eh
Kinetic Energy	1347.71608010	Eh
Virial Ratio	2.00381151
Dispersion correction	-0.024265135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58124	-10.21961	-0.63837
y	-1.99364	3.59709	1.60345
z	-0.21988	1.21184	0.99196
μ [Debye]			5.05976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85291744	Eh
Final Single Point Energy	-1352.87718257
CPCM Dielectric	-0.02914921	Eh
Nuclear Repulsion	2085.48809767	Eh
Dispersion correction	-0.024265135	Eh

Report data

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