bupirimate_CONF221_gas

Title:	bupirimate_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380815
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_CONF221_gas
S	-1.938829	-1.198815	-0.612065
O	-0.313145	-1.050715	-0.325147
O	-2.028144	-2.618281	-0.797109
O	-2.340209	-0.263290	-1.622411
N	1.837800	2.354448	-0.164035
N	-0.253415	1.244893	-0.193783
N	-2.660844	-0.822027	0.800005
N	-0.098600	3.546816	-0.176244
C	2.449894	-1.365919	-0.393788
C	2.598384	-2.028132	0.978639
C	1.774485	-0.028338	-0.322627
C	3.307040	-3.378454	0.937503
C	2.458227	1.185710	-0.225168
C	0.389263	0.108216	-0.288595
C	2.546389	-4.452147	0.170119
C	0.505915	2.341509	-0.176785
C	3.955845	1.229592	-0.204460
C	-1.516917	3.782220	-0.254149
C	-2.324784	-1.623976	1.962697
C	-3.090656	0.534380	1.080488
C	-2.140350	4.141798	1.087416
H	3.439425	-1.256021	-0.844651
H	1.891856	-2.022042	-1.063620
H	1.608018	-2.152377	1.426549
H	3.147789	-1.352176	1.641181
H	4.305033	-3.253588	0.504786
H	3.467741	-3.718726	1.963973
H	2.460503	-4.218085	-0.891232
H	3.045110	-5.418546	0.246258
H	1.533111	-4.571699	0.558236
H	4.294600	2.245329	-0.018820
H	4.370710	0.900269	-1.158978
H	4.366657	0.575509	0.565356
H	0.528359	4.331550	-0.139351
H	-1.694318	4.587660	-0.971074
H	-1.984523	2.890742	-0.669152
H	-1.453646	-1.231128	2.494738
H	-2.135082	-2.655525	1.680731
H	-3.176877	-1.616479	2.641556
H	-2.324203	1.110141	1.600713
H	-3.351761	1.050661	0.163222
H	-3.982061	0.478310	1.705824
H	-1.705135	5.054115	1.497341
H	-1.987393	3.346023	1.816021
H	-3.213772	4.305791	0.983467

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	1.434260
S1	O2	1.657439
S1	O4	1.434264
S1	N7	1.630097
O2	C14	1.355667
N5	C16	1.332009
N5	C13	1.324619
N6	C14	1.309221
N6	C16	1.333956
N7	C20	1.450258
N7	C19	1.451865
N8	C18	1.439829
N8	C16	1.348408
N8	H34	1.005110
C9	H23	1.091136
C9	C10	1.531056
C9	H22	1.092944
C9	C11	1.500121
C10	H25	1.094406
C10	C12	1.525534
C10	H24	1.094022
C11	C14	1.392352
C11	C13	1.396751
C12	H26	1.094909
C12	H27	1.093275
C12	C15	1.523248
C13	C17	1.498404
C15	H28	1.090242
C15	H29	1.090159
C15	H30	1.091632
C17	H32	1.091637
C17	H31	1.086710
C17	H33	1.090508
C18	H35	1.092788
C18	H36	1.088860
C18	C21	1.522420
C19	H37	1.093745
C19	H38	1.086087
C19	H39	1.089481
C20	H41	1.084481
C20	H42	1.090317
C20	H40	1.090681
C21	H45	1.090841
C21	H44	1.089733
C21	H43	1.090767

Total SCF energy

	Value	Units
Total Energy	-1352.83369063	Eh
Nuclear Repulsion	2075.18550722	Eh
Electronic Energy	-3428.01919785	Eh
One Electron Energy	-5974.18851606	Eh
Two Electron Energy	2546.16931821	Eh
Potential Energy	-2700.57687895	Eh
Kinetic Energy	1347.74318832	Eh
Virial Ratio	2.00377706
Dispersion correction	-0.023523930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49979	-11.21754	0.28225
y	-1.70507	2.71551	1.01044
z	14.14648	-12.66585	1.48063
μ [Debye]			4.61245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83369063	Eh
Final Single Point Energy	-1352.85721456
Nuclear Repulsion	2075.18550722	Eh
Dispersion correction	-0.023523930	Eh

Report data

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