bupirimate_CONF28_gas

Title:	bupirimate_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380811
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_CONF28_gas
S	-1.680428	-1.301827	-0.306452
O	-0.688840	-0.662394	0.844976
O	-1.620403	-2.712522	-0.048459
O	-1.309292	-0.730828	-1.573197
N	1.884177	2.357761	0.087000
N	-0.318607	1.527835	0.326491
N	-3.169947	-0.768226	0.109041
N	0.084347	3.743577	-0.149808
C	2.063130	-1.355232	0.738812
C	2.194303	-2.109108	-0.589502
C	1.544605	0.040105	0.555391
C	2.567595	-3.577733	-0.422408
C	2.368520	1.149571	0.316934
C	0.192685	0.341519	0.545397
C	3.924898	-3.805579	0.229240
C	0.557940	2.500508	0.088903
C	3.859961	1.014028	0.307726
C	-1.301165	4.027350	-0.432857
C	-3.708384	-1.251680	1.371418
C	-3.504377	0.613152	-0.203197
C	-1.740064	3.604836	-1.828843
H	1.398326	-1.915628	1.399327
H	3.029425	-1.321737	1.246211
H	2.936247	-1.608996	-1.221340
H	1.249871	-2.042628	-1.133528
H	1.787760	-4.078872	0.158387
H	2.557957	-4.052486	-1.406635
H	4.718237	-3.295712	-0.321222
H	3.953905	-3.444019	1.257789
H	4.175987	-4.866066	0.256638
H	4.232580	0.721439	1.291186
H	4.318660	1.960302	0.034057
H	4.186783	0.248519	-0.396857
H	0.782625	4.408878	-0.433187
H	-1.917232	3.534638	0.319502
H	-1.447710	5.099997	-0.298233
H	-4.790411	-1.131849	1.342060
H	-3.319199	-0.696408	2.229543
H	-3.493896	-2.308035	1.501577
H	-3.040810	1.322151	0.486174
H	-3.201560	0.859348	-1.215850
H	-4.587652	0.707521	-0.142330
H	-1.590696	2.535427	-1.975395
H	-1.174941	4.132154	-2.598040
H	-2.797303	3.825246	-1.983454

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	1.635858
S1	O4	1.438202
S1	O3	1.435348
S1	O2	1.648608
O2	C14	1.369188
N5	C16	1.333898
N5	C13	1.321810
N6	C14	1.310223
N6	C16	1.330742
N7	C19	1.455073
N7	C20	1.455177
N8	C18	1.442320
N8	H34	1.005247
N8	C16	1.351478
C9	H23	1.091926
C9	C11	1.499826
C9	H22	1.091919
C9	C10	1.532956
C10	H25	1.091941
C10	H24	1.095359
C10	C12	1.524509
C11	C14	1.385149
C11	C13	1.402360
C12	H27	1.092788
C12	C15	1.522771
C12	H26	1.093895
C13	C17	1.497616
C15	H28	1.091952
C15	H29	1.090633
C15	H30	1.090151
C17	H31	1.091626
C17	H32	1.086616
C17	H33	1.090529
C18	H36	1.090949
C18	C21	1.523131
C18	H35	1.090114
C19	H39	1.085740
C19	H37	1.089038
C19	H38	1.093696
C20	H41	1.085254
C20	H42	1.089080
C20	H40	1.092157
C21	H43	1.089690
C21	H45	1.090981
C21	H44	1.090455

Total SCF energy

	Value	Units
Total Energy	-1352.83521388	Eh
Nuclear Repulsion	2087.26922093	Eh
Electronic Energy	-3440.10443481	Eh
One Electron Energy	-5998.58287697	Eh
Two Electron Energy	2558.47844217	Eh
Potential Energy	-2700.57705816	Eh
Kinetic Energy	1347.74184428	Eh
Virial Ratio	2.00377919
Dispersion correction	-0.024355710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65100	-9.13860	-0.48760
y	-1.41720	2.54850	1.13130
z	-0.75555	1.30648	0.55092
μ [Debye]			3.43012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83521388	Eh
Final Single Point Energy	-1352.85956959
Nuclear Repulsion	2087.26922093	Eh
Dispersion correction	-0.024355710	Eh

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