bupirimate_CONF32_gas

Title:	bupirimate_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380808
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_CONF32_gas
S	-1.537189	-1.413345	-0.151241
O	-0.633304	-0.528279	0.906331
O	-1.498862	-2.733910	0.409597
O	-1.066232	-1.119823	-1.477742
N	1.882164	2.394423	-0.299885
N	-0.304479	1.549714	0.028435
N	-3.054950	-0.831307	0.020226
N	0.055375	3.649581	-0.838586
C	2.144459	-1.137208	1.005658
C	2.375250	-2.119721	-0.145423
C	1.591029	0.180750	0.550992
C	2.871960	-3.475277	0.338053
C	2.391240	1.258244	0.142429
C	0.232432	0.432855	0.456780
C	3.102531	-4.457499	-0.800722
C	0.552463	2.494156	-0.352430
C	3.885526	1.171428	0.193131
C	-1.348153	3.963294	-0.923692
C	-3.718001	-1.079140	1.290561
C	-3.371931	0.450187	-0.590565
C	-1.971001	4.376732	0.402702
H	1.466963	-1.593499	1.729692
H	3.085832	-0.979705	1.539005
H	3.093062	-1.694492	-0.855002
H	1.447298	-2.251238	-0.707334
H	3.798430	-3.345421	0.906588
H	2.142096	-3.892980	1.037683
H	3.447134	-5.423860	-0.431957
H	2.183883	-4.627988	-1.363834
H	3.852482	-4.085704	-1.501049
H	4.325497	2.072070	-0.226439
H	4.253938	0.309086	-0.363513
H	4.237145	1.061429	1.220646
H	0.738127	4.353307	-1.055720
H	-1.455984	4.766374	-1.654113
H	-1.878491	3.101694	-1.331700
H	-3.403048	-0.377743	2.068478
H	-3.535554	-2.094682	1.628346
H	-4.790046	-0.965522	1.135473
H	-4.451429	0.488282	-0.732526
H	-3.058947	1.294071	0.028265
H	-2.898989	0.536459	-1.563751
H	-3.027192	4.616127	0.271708
H	-1.477416	5.257669	0.813708
H	-1.894460	3.572769	1.133600

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	O3	1.435235
S1	N7	1.634554
S1	O4	1.437901
S1	O2	1.648881
O2	C14	1.369443
N5	C13	1.321250
N5	C16	1.334471
N6	C14	1.311155
N6	C16	1.330931
N7	C20	1.454568
N7	C19	1.454238
N8	C18	1.440677
N8	H34	1.004255
N8	C16	1.348500
C9	C11	1.500006
C9	H23	1.093366
C9	C10	1.530877
C9	H22	1.091525
C10	C12	1.522499
C10	H24	1.095252
C10	H25	1.092765
C11	C14	1.384998
C11	C13	1.402945
C12	H26	1.094733
C12	H27	1.093919
C12	C15	1.521424
C13	C17	1.497664
C15	H28	1.090226
C15	H30	1.091383
C15	H29	1.090906
C17	H33	1.091569
C17	H31	1.086632
C17	H32	1.090511
C18	H35	1.090908
C18	H36	1.090909
C18	C21	1.522561
C19	H38	1.085685
C19	H39	1.089147
C19	H37	1.093759
C20	H42	1.085453
C20	H40	1.089459
C20	H41	1.092268
C21	H45	1.089232
C21	H43	1.090875
C21	H44	1.090230

Total SCF energy

	Value	Units
Total Energy	-1352.83650660	Eh
Nuclear Repulsion	2076.93228510	Eh
Electronic Energy	-3429.76879170	Eh
One Electron Energy	-5977.95407168	Eh
Two Electron Energy	2548.18527997	Eh
Potential Energy	-2700.57877212	Eh
Kinetic Energy	1347.74226552	Eh
Virial Ratio	2.00377983
Dispersion correction	-0.023461053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46000	-7.02653	-0.56653
y	-0.19028	1.58592	1.39564
z	1.76774	-1.32271	0.44503
μ [Debye]			3.99218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8365066	Eh
Final Single Point Energy	-1352.85996766
Nuclear Repulsion	2076.9322851	Eh
Dispersion correction	-0.023461053	Eh

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