bupirimate_CONF79_gas

Title:	bupirimate_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380784
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_CONF79_gas
S	-1.656934	-1.590308	-0.297277
O	-0.528579	-0.858980	0.654320
O	-2.056478	-2.687846	0.534141
O	-1.073047	-1.768503	-1.601319
N	1.605716	2.354801	-0.537275
N	-0.411209	1.365680	0.204283
N	-2.895540	-0.540813	-0.429522
N	-0.255640	3.629403	-0.189064
C	2.150962	-1.364456	-0.183849
C	2.677970	-1.744841	1.201582
C	1.508631	-0.009634	-0.204053
C	3.358286	-3.109610	1.242541
C	2.186706	1.167116	-0.554101
C	0.195380	0.200783	0.182456
C	2.426554	-4.271773	0.923663
C	0.325426	2.409606	-0.169457
C	3.622858	1.134830	-0.977544
C	-1.555794	3.918247	0.364387
C	-3.526821	-0.083999	0.795670
C	-2.989251	0.362418	-1.562897
C	-1.597586	3.930951	1.886292
H	2.973987	-1.391590	-0.902210
H	1.438770	-2.111674	-0.533737
H	1.850423	-1.730023	1.916336
H	3.382851	-0.978304	1.538768
H	4.206549	-3.116939	0.550496
H	3.784244	-3.255004	2.238603
H	2.931672	-5.228453	1.057724
H	1.550846	-4.266167	1.574689
H	2.066124	-4.241058	-0.104677
H	3.737320	0.607766	-1.926565
H	4.244993	0.616285	-0.247169
H	3.997180	2.147394	-1.101761
H	0.374194	4.390584	-0.373353
H	-1.862379	4.888596	-0.028507
H	-2.273760	3.191728	-0.018305
H	-4.571260	0.140827	0.581058
H	-3.038707	0.811998	1.185612
H	-3.506662	-0.862018	1.553847
H	-2.527107	-0.073127	-2.442569
H	-4.046732	0.515729	-1.779739
H	-2.524010	1.327201	-1.356787
H	-0.904329	4.666364	2.295165
H	-1.334878	2.954001	2.289764
H	-2.598369	4.183497	2.238735

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	1.647289
S1	O3	1.433695
S1	N7	1.628826
S1	O4	1.439862
O2	C14	1.367432
N5	C13	1.322281
N5	C16	1.333205
N6	C14	1.313549
N6	C16	1.331200
N7	C20	1.452290
N7	C19	1.451995
N8	C18	1.442269
N8	H34	1.005012
N8	C16	1.351269
C9	C11	1.499513
C9	H23	1.089942
C9	H22	1.092771
C9	C10	1.530310
C10	C12	1.525484
C10	H24	1.093584
C10	H25	1.094592
C11	C14	1.385024
C11	C13	1.402519
C12	H27	1.093032
C12	C15	1.523296
C12	H26	1.094774
C13	C17	1.497624
C15	H28	1.090116
C15	H30	1.090108
C15	H29	1.091206
C17	H33	1.086661
C17	H31	1.091576
C17	H32	1.090591
C18	C21	1.522532
C18	H35	1.090842
C18	H36	1.090760
C19	H38	1.092301
C19	H39	1.086532
C19	H37	1.089705
C20	H41	1.090317
C20	H40	1.084942
C20	H42	1.090751
C21	H44	1.089145
C21	H45	1.090671
C21	H43	1.090236

Total SCF energy

	Value	Units
Total Energy	-1352.83558048	Eh
Nuclear Repulsion	2090.67426874	Eh
Electronic Energy	-3443.50984922	Eh
One Electron Energy	-6005.18237303	Eh
Two Electron Energy	2561.67252381	Eh
Potential Energy	-2700.57822134	Eh
Kinetic Energy	1347.74264086	Eh
Virial Ratio	2.00377887
Dispersion correction	-0.024195019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.74337	-8.88237	-0.13900
y	3.48969	-1.65489	1.83481
z	6.68503	-6.57975	0.10528
μ [Debye]			4.68472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83558048	Eh
Final Single Point Energy	-1352.8597755
Nuclear Repulsion	2090.67426874	Eh
Dispersion correction	-0.024195019	Eh

Report data

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