bupirimate_CONF8_gas

Title:	bupirimate_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380783
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_CONF8_gas
S	-2.097471	-0.508211	-0.091138
O	-0.543810	-0.680720	-0.656883
O	-2.769864	0.468595	-0.898021
O	-2.026688	-0.430170	1.341224
N	2.121811	2.307152	-0.134478
N	-0.079626	1.455446	-0.027377
N	-2.653109	-1.988598	-0.508425
N	0.383063	3.612710	0.579311
C	2.185057	-1.303783	-1.244657
C	2.753596	-2.184307	-0.126516
C	1.696118	0.037223	-0.777381
C	1.729950	-2.627111	0.909651
C	2.544762	1.135613	-0.582452
C	0.367011	0.312467	-0.472882
C	2.341524	-3.501109	1.994921
C	0.820050	2.422685	0.132149
C	4.008344	1.043541	-0.893895
C	-0.984966	3.878337	0.961814
C	-2.888928	-2.250702	-1.918129
C	-2.195763	-3.135256	0.256240
C	-1.354716	3.347457	2.339501
H	2.958008	-1.161329	-2.004126
H	1.380006	-1.842651	-1.748626
H	3.567625	-1.655082	0.378461
H	3.209437	-3.070396	-0.579979
H	1.258403	-1.755075	1.369770
H	0.927637	-3.176110	0.408285
H	3.124647	-2.968635	2.536989
H	1.594013	-3.812781	2.724593
H	2.789727	-4.403648	1.575731
H	4.501807	0.276521	-0.295859
H	4.487962	1.997922	-0.694514
H	4.173156	0.785507	-1.941509
H	1.094993	4.298963	0.754927
H	-1.123495	4.959775	0.922257
H	-1.648233	3.445853	0.212112
H	-1.975581	-2.539708	-2.446205
H	-3.321569	-1.381794	-2.404064
H	-3.605434	-3.067681	-1.994021
H	-1.252064	-3.537578	-0.122445
H	-2.074569	-2.877472	1.303651
H	-2.955113	-3.913534	0.188166
H	-0.700515	3.754473	3.111346
H	-1.291194	2.260798	2.365834
H	-2.379701	3.625428	2.587590

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	O4	1.436232
S1	N7	1.635362
S1	O2	1.662435
S1	O3	1.434337
O2	C14	1.360100
N5	C13	1.323659
N5	C16	1.333799
N6	C14	1.305512
N6	C16	1.330570
N7	C20	1.452137
N7	C19	1.453126
N8	H34	1.004305
N8	C16	1.344273
N8	C18	1.445119
C9	C11	1.501901
C9	H22	1.092950
C9	C10	1.532579
C9	H23	1.092003
C10	C12	1.522356
C10	H24	1.094406
C10	H25	1.094794
C11	C13	1.401661
C11	C14	1.391044
C12	C15	1.521744
C12	H26	1.092938
C12	H27	1.093835
C13	C17	1.499182
C15	H28	1.091168
C15	H30	1.091413
C15	H29	1.090107
C17	H32	1.086568
C17	H33	1.091439
C17	H31	1.090629
C18	C21	1.522028
C18	H35	1.090992
C18	H36	1.090421
C19	H37	1.093888
C19	H38	1.085501
C19	H39	1.089309
C20	H42	1.089478
C20	H41	1.085454
C20	H40	1.093542
C21	H44	1.088833
C21	H45	1.090601
C21	H43	1.090590

Total SCF energy

	Value	Units
Total Energy	-1352.83570918	Eh
Nuclear Repulsion	2093.76679118	Eh
Electronic Energy	-3446.60250036	Eh
One Electron Energy	-6011.78949959	Eh
Two Electron Energy	2565.18699923	Eh
Potential Energy	-2700.58251052	Eh
Kinetic Energy	1347.74680134	Eh
Virial Ratio	2.00377586
Dispersion correction	-0.023665605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.69188	-12.22913	0.46275
y	-14.68267	13.57405	-1.10861
z	5.42508	-5.91096	-0.48589
μ [Debye]			3.29381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83570918	Eh
Final Single Point Energy	-1352.85937479
Nuclear Repulsion	2093.76679118	Eh
Dispersion correction	-0.023665605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License