bupirimate_CONF68_water

Title:	bupirimate_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380685
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_CONF68_water
S	-2.248973	-0.399122	-0.123914
O	-0.634015	-0.717415	-0.070176
O	-2.539102	0.242923	-1.380108
O	-2.617916	0.212678	1.127295
N	2.074373	2.244523	0.361378
N	-0.138220	1.513176	-0.041580
N	-2.822218	-1.917844	-0.163756
N	0.391679	3.745212	-0.039068
C	2.025457	-1.535635	0.400368
C	2.319495	-2.121094	-0.983578
C	1.592809	-0.101268	0.332611
C	2.771641	-3.576809	-0.949588
C	2.470018	0.981600	0.463688
C	0.284495	0.282363	0.075617
C	4.125274	-3.785113	-0.285529
C	0.781932	2.467288	0.106762
C	3.921665	0.754585	0.739660
C	-0.989783	4.154295	-0.168877
C	-2.696283	-2.715223	1.053714
C	-2.609623	-2.682479	-1.390368
C	-1.788814	4.083638	1.121539
H	1.257942	-2.140696	0.889720
H	2.909497	-1.615135	1.034830
H	3.084395	-1.514424	-1.479534
H	1.420361	-2.037606	-1.599956
H	2.013863	-4.180450	-0.440503
H	2.817147	-3.951912	-1.975075
H	4.897984	-3.186841	-0.772969
H	4.114985	-3.511218	0.770218
H	4.435489	-4.829194	-0.342439
H	4.375010	0.108650	-0.013581
H	4.067765	0.268642	1.705840
H	4.461572	1.698127	0.750359
H	1.073577	4.444820	0.202878
H	-0.980197	5.176482	-0.544364
H	-1.469814	3.545794	-0.934742
H	-2.925072	-2.126965	1.936618
H	-1.702986	-3.156039	1.160442
H	-3.426521	-3.519404	0.997740
H	-3.340235	-3.488057	-1.407991
H	-2.776232	-2.070839	-2.271254
H	-1.610574	-3.120552	-1.438301
H	-1.826530	3.065731	1.508040
H	-2.814614	4.408251	0.942145
H	-1.363945	4.730959	1.889365

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	1.440813
S1	O2	1.646902
S1	N7	1.623796
S1	O3	1.440285
O2	C14	1.365457
N5	C13	1.327395
N5	C16	1.335986
N6	C14	1.306646
N6	C16	1.333797
N7	C20	1.460972
N7	C19	1.460790
N8	H34	1.006466
N8	C16	1.344118
N8	C18	1.446595
C9	C11	1.499728
C9	H23	1.091049
C9	H22	1.092997
C9	C10	1.531185
C10	C12	1.524696
C10	H25	1.093313
C10	H24	1.095031
C11	C13	1.399743
C11	C14	1.387409
C12	H26	1.094430
C12	H27	1.092885
C12	C15	1.522067
C13	C17	1.494983
C15	H29	1.090746
C15	H30	1.090677
C15	H28	1.092066
C17	H32	1.091325
C17	H33	1.087146
C17	H31	1.090929
C18	H35	1.089013
C18	H36	1.089611
C18	C21	1.519413
C19	H38	1.091947
C19	H37	1.085316
C19	H39	1.087698
C20	H41	1.085275
C20	H42	1.091927
C20	H40	1.087686
C21	H45	1.090456
C21	H44	1.090789
C21	H43	1.089468

Solvation input


CPCM Dielectric	-0.03128294Eh
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	-1352.85436874	Eh
Nuclear Repulsion	2059.45782184	Eh
Electronic Energy	-3412.31219058	Eh
One Electron Energy	-5944.05889849	Eh
Two Electron Energy	2531.74670791	Eh
Potential Energy	-2700.58052317	Eh
Kinetic Energy	1347.72615443	Eh
Virial Ratio	2.00380509
Dispersion correction	-0.022308839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.22332	-15.31242	0.91090
y	-15.80823	13.75279	-2.05544
z	0.58402	-0.39247	0.19155
μ [Debye]			5.73527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85436874	Eh
Final Single Point Energy	-1352.87667758
CPCM Dielectric	-0.03128294	Eh
Nuclear Repulsion	2059.45782184	Eh
Dispersion correction	-0.022308839	Eh

Report data

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