bupirimate_CONF17_gas

Title:	bupirimate_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380822
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_CONF17_gas
S	-2.131697	-0.475469	0.067395
O	-0.546988	-0.668062	0.518820
O	-2.140493	-0.047803	-1.303441
O	-2.822149	0.226809	1.109604
N	2.045388	2.415380	0.324822
N	-0.164896	1.572909	0.346608
N	-2.560465	-2.054761	0.128623
N	0.243516	3.819349	0.183396
C	2.176536	-1.354953	0.599514
C	2.237148	-2.036739	-0.769107
C	1.681359	0.058987	0.524329
C	2.671222	-3.494034	-0.688459
C	2.511975	1.181345	0.442357
C	0.328202	0.370602	0.458776
C	2.712372	-4.172445	-2.049922
C	0.720895	2.566122	0.283997
C	4.003588	1.038471	0.481412
C	-1.158226	4.137056	0.032603
C	-2.727771	-2.655012	1.442217
C	-1.990219	-2.939616	-0.873709
C	-1.696348	3.905147	-1.372268
H	1.536475	-1.940768	1.264330
H	3.168435	-1.378467	1.057035
H	2.921499	-1.483624	-1.420689
H	1.256037	-1.974866	-1.249289
H	3.656149	-3.556738	-0.215948
H	1.987828	-4.038384	-0.028642
H	1.731930	-4.156402	-2.529081
H	3.410334	-3.670455	-2.721577
H	3.023260	-5.214283	-1.971144
H	4.472212	2.006125	0.324117
H	4.360724	0.348555	-0.284282
H	4.336418	0.648275	1.445015
H	0.934638	4.536322	0.052271
H	-1.729865	3.544023	0.746954
H	-1.281108	5.182675	0.318715
H	-3.243064	-1.974585	2.112907
H	-1.775102	-2.949900	1.892097
H	-3.345968	-3.544523	1.327818
H	-2.635836	-3.812573	-0.960445
H	-1.958297	-2.451940	-1.843315
H	-0.983179	-3.277315	-0.608637
H	-2.742124	4.209060	-1.430184
H	-1.642911	2.850797	-1.639088
H	-1.138527	4.480795	-2.111810

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	1.436025
S1	N7	1.637606
S1	O2	1.658969
S1	O4	1.433917
O2	C14	1.359554
N5	C13	1.324523
N5	C16	1.333668
N6	C14	1.304327
N6	C16	1.332298
N7	C19	1.453899
N7	C20	1.453554
N8	C18	1.445184
N8	H34	1.004437
N8	C16	1.344838
C9	H23	1.092585
C9	C11	1.500026
C9	C10	1.530238
C9	H22	1.093086
C10	H25	1.094067
C10	C12	1.522706
C10	H24	1.094912
C11	C14	1.390120
C11	C13	1.398689
C12	H26	1.094203
C12	H27	1.094853
C12	C15	1.521682
C13	C17	1.498949
C15	H28	1.091383
C15	H29	1.090993
C15	H30	1.090084
C17	H33	1.091586
C17	H31	1.086602
C17	H32	1.090788
C18	C21	1.522176
C18	H36	1.090999
C18	H35	1.090301
C19	H38	1.094043
C19	H37	1.085510
C19	H39	1.089259
C20	H41	1.085810
C20	H42	1.094730
C20	H40	1.089219
C21	H44	1.088900
C21	H43	1.090580
C21	H45	1.090622

Total SCF energy

	Value	Units
Total Energy	-1352.83728949	Eh
Nuclear Repulsion	2068.05695496	Eh
Electronic Energy	-3420.89424445	Eh
One Electron Energy	-5960.22979450	Eh
Two Electron Energy	2539.33555005	Eh
Potential Energy	-2700.58542631	Eh
Kinetic Energy	1347.74813682	Eh
Virial Ratio	2.00377604
Dispersion correction	-0.022641221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15338	-13.51967	0.63371
y	-16.41773	15.19961	-1.21811
z	-7.56437	7.70628	0.14191
μ [Debye]			3.50873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83728949	Eh
Final Single Point Energy	-1352.85993071
Nuclear Repulsion	2068.05695496	Eh
Dispersion correction	-0.022641221	Eh

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