bupirimate_CONF4_gas

Title:	bupirimate_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380803
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_CONF4_gas
S	-1.643780	-1.445527	0.048595
O	-0.491741	-0.840205	1.068339
O	-1.631042	-2.843247	0.376384
O	-1.370534	-0.961295	-1.276334
N	1.907780	2.266416	0.138639
N	-0.246487	1.309933	0.328461
N	-3.055111	-0.819520	0.578830
N	0.049981	3.475899	-0.398766
C	2.276615	-1.328133	1.257380
C	2.223220	-2.410655	0.173048
C	1.691242	-0.005915	0.846329
C	2.917685	-2.034257	-1.128237
C	2.453403	1.131564	0.544757
C	0.324080	0.195275	0.714038
C	2.817167	-3.134508	-2.174860
C	0.580770	2.309310	0.028960
C	3.947828	1.126582	0.655835
C	-1.319801	3.625979	-0.824372
C	-3.501024	-1.217376	1.904417
C	-3.421145	0.532163	0.192190
C	-1.619859	2.982805	-2.172173
H	1.760602	-1.699364	2.145582
H	3.315662	-1.182155	1.559237
H	1.185315	-2.679410	-0.033838
H	2.683286	-3.316976	0.578795
H	2.478329	-1.116222	-1.528524
H	3.971872	-1.811356	-0.932170
H	3.273147	-4.061638	-1.823603
H	1.775152	-3.351165	-2.414112
H	3.316237	-2.852203	-3.102005
H	4.391747	0.356330	0.024543
H	4.268547	0.926223	1.679430
H	4.342310	2.093119	0.354371
H	0.727900	4.151417	-0.706291
H	-1.971499	3.210643	-0.055645
H	-1.530570	4.695694	-0.861225
H	-3.031868	-0.624132	2.694293
H	-3.300386	-2.269812	2.079857
H	-4.579026	-1.069961	1.954136
H	-3.120106	0.733246	-0.830445
H	-4.506808	0.606255	0.248444
H	-2.974932	1.285211	0.844510
H	-1.008869	3.420701	-2.962251
H	-2.666372	3.130053	-2.443289
H	-1.423113	1.911223	-2.148137

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	1.632449
S1	O4	1.436865
S1	O3	1.435698
S1	O2	1.653326
O2	C14	1.365032
N5	C16	1.332226
N5	C13	1.323074
N6	C14	1.310221
N6	C16	1.331469
N7	C19	1.454066
N7	C20	1.452762
N8	C18	1.442209
N8	H34	1.005222
N8	C16	1.351154
C9	H23	1.091809
C9	C10	1.533128
C9	H22	1.092238
C9	C11	1.503291
C10	H25	1.094399
C10	H24	1.091915
C10	C12	1.522268
C11	C14	1.388204
C11	C13	1.402032
C12	H27	1.095188
C12	C15	1.521866
C12	H26	1.093641
C13	C17	1.498556
C15	H29	1.090861
C15	H30	1.090121
C15	H28	1.091270
C17	H33	1.086596
C17	H32	1.091215
C17	H31	1.090359
C18	H35	1.090025
C18	H36	1.090904
C18	C21	1.523245
C19	H38	1.085659
C19	H39	1.089170
C19	H37	1.093595
C20	H40	1.084823
C20	H41	1.089641
C20	H42	1.091654
C21	H44	1.091043
C21	H43	1.090543
C21	H45	1.089759

Total SCF energy

	Value	Units
Total Energy	-1352.83500976	Eh
Nuclear Repulsion	2109.65358868	Eh
Electronic Energy	-3462.48859844	Eh
One Electron Energy	-6043.37451567	Eh
Two Electron Energy	2580.88591723	Eh
Potential Energy	-2700.57485023	Eh
Kinetic Energy	1347.73984047	Eh
Virial Ratio	2.00378053
Dispersion correction	-0.024988551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43873	-7.86656	-0.42783
y	1.28785	-0.03498	1.25287
z	-5.87867	6.47231	0.59364
μ [Debye]			3.68791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83500976	Eh
Final Single Point Energy	-1352.85999831
Nuclear Repulsion	2109.65358868	Eh
Dispersion correction	-0.024988551	Eh

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