bupirimate_CONF72_gas

Title:	bupirimate_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380787
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_CONF72_gas
S	-1.685730	-1.367266	0.301490
O	-0.636411	-0.693790	-0.778028
O	-1.307818	-0.920109	1.615001
O	-1.687830	-2.752378	-0.074075
N	1.878702	2.314229	0.195994
N	-0.305620	1.483687	-0.182372
N	-3.144229	-0.734978	-0.081066
N	0.062405	3.679222	0.397301
C	2.112577	-1.378656	-0.545039
C	2.202782	-2.169205	0.764995
C	1.573964	0.006707	-0.343021
C	2.607233	-3.626522	0.571482
C	2.379017	1.112930	-0.033268
C	0.222229	0.303154	-0.399610
C	3.996037	-3.815890	-0.023971
C	0.553332	2.452570	0.126977
C	3.868585	0.982013	0.051359
C	-1.331395	4.035616	0.320878
C	-3.448972	0.619339	0.352213
C	-3.701805	-1.096743	-1.374339
C	-1.840638	4.242316	-1.099290
H	3.096663	-1.321487	-1.015044
H	1.478705	-1.925837	-1.245762
H	1.235905	-2.132143	1.271021
H	2.910082	-1.676943	1.441212
H	2.561406	-4.130674	1.539950
H	1.862923	-4.122443	-0.058405
H	4.261726	-4.872000	-0.074564
H	4.067862	-3.420170	-1.037642
H	4.756641	-3.315933	0.579134
H	4.308484	1.923334	0.369440
H	4.293489	0.711533	-0.917057
H	4.160865	0.202125	0.755330
H	0.751118	4.390733	0.564243
H	-1.921011	3.264973	0.820026
H	-1.462798	4.949305	0.902101
H	-3.056230	0.799371	1.347965
H	-4.533601	0.715018	0.392145
H	-3.044949	1.372770	-0.327278
H	-3.526999	-2.146337	-1.590061
H	-4.778705	-0.939420	-1.331161
H	-3.293547	-0.488513	-2.186548
H	-1.283937	5.030076	-1.607281
H	-2.893134	4.528741	-1.090981
H	-1.742580	3.327459	-1.682262

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	1.635040
S1	O4	1.435127
S1	O3	1.438081
S1	O2	1.649242
O2	C14	1.369073
N5	C16	1.334356
N5	C13	1.321361
N6	C14	1.311288
N6	C16	1.331251
N7	C19	1.454226
N7	C20	1.454070
N8	C18	1.440672
N8	C16	1.348614
N8	H34	1.004213
C9	H22	1.092061
C9	C11	1.500049
C9	H23	1.091885
C9	C10	1.532741
C10	C12	1.524730
C10	H24	1.091919
C10	H25	1.095383
C11	C14	1.385016
C11	C13	1.402778
C12	H26	1.092794
C12	C15	1.522892
C12	H27	1.093934
C13	C17	1.497703
C15	H29	1.090542
C15	H28	1.090192
C15	H30	1.091884
C17	H32	1.091573
C17	H33	1.090517
C17	H31	1.086633
C18	H36	1.090832
C18	H35	1.091186
C18	C21	1.522803
C19	H37	1.085440
C19	H38	1.089573
C19	H39	1.092063
C20	H40	1.085698
C20	H41	1.089187
C20	H42	1.093756
C21	H43	1.090200
C21	H45	1.089236
C21	H44	1.090805

Total SCF energy

	Value	Units
Total Energy	-1352.83525051	Eh
Nuclear Repulsion	2079.57193778	Eh
Electronic Energy	-3432.40718829	Eh
One Electron Energy	-5983.19788979	Eh
Two Electron Energy	2550.79070149	Eh
Potential Energy	-2700.57301858	Eh
Kinetic Energy	1347.73776806	Eh
Virial Ratio	2.00378225
Dispersion correction	-0.023873776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.72807	-9.17938	-0.45131
y	0.58359	0.76355	1.34714
z	-4.11042	3.46271	-0.64771
μ [Debye]			3.96878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83525051	Eh
Final Single Point Energy	-1352.85912429
Nuclear Repulsion	2079.57193778	Eh
Dispersion correction	-0.023873776	Eh

Report data

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