bupirimate_CONF370_gas

Title:	bupirimate_CONF370_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380805
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_CONF370_gas
S	-2.257123	-0.166777	-0.266952
O	-0.706892	-0.693383	0.023042
O	-2.238915	0.618257	-1.468661
O	-2.808622	0.306916	0.969613
N	2.198926	1.918548	1.018262
N	-0.051037	1.439113	0.475509
N	-2.914189	-1.626981	-0.607154
N	0.619807	3.574478	0.948896
C	1.857779	-1.796453	0.344380
C	1.921988	-2.240143	-1.121354
C	1.556146	-0.336727	0.531709
C	3.052789	-1.603421	-1.917481
C	2.500059	0.634629	0.885274
C	0.277393	0.183232	0.352057
C	3.057237	-2.040141	-3.375239
C	0.932401	2.274887	0.805523
C	3.929802	0.269670	1.151654
C	-0.693666	4.119480	0.689520
C	-3.087862	-2.557350	0.496593
C	-2.557191	-2.246352	-1.873015
C	-1.010485	4.286813	-0.789763
H	1.102425	-2.394859	0.860106
H	2.804328	-2.042364	0.830591
H	0.968839	-2.020563	-1.611050
H	2.032284	-3.328959	-1.150484
H	2.972436	-0.513969	-1.864540
H	4.011663	-1.863724	-1.457749
H	3.164047	-3.122500	-3.465829
H	2.127843	-1.759300	-3.873181
H	3.876994	-1.581779	-3.928454
H	4.011448	-0.411478	2.000500
H	4.501327	1.166094	1.376294
H	4.384339	-0.228571	0.295209
H	1.391879	4.190358	1.131008
H	-1.439609	3.473564	1.153860
H	-0.746028	5.081963	1.200360
H	-3.862829	-3.270338	0.218111
H	-3.420121	-2.036783	1.389463
H	-2.171360	-3.109911	0.723162
H	-1.593363	-2.762850	-1.828929
H	-3.328461	-2.974759	-2.119959
H	-2.530221	-1.507634	-2.668204
H	-1.014339	3.322684	-1.295223
H	-0.285976	4.937172	-1.281015
H	-1.999056	4.729399	-0.915534

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	O2	1.662717
S1	N7	1.636969
S1	O3	1.435519
S1	O4	1.434444
O2	C14	1.358500
N5	C13	1.325449
N5	C16	1.332787
N6	C14	1.303972
N6	C16	1.332133
N7	C20	1.453779
N7	C19	1.453962
N8	C16	1.344324
N8	H34	1.004275
N8	C18	1.445515
C9	C10	1.532762
C9	H22	1.092988
C9	H23	1.092167
C9	C11	1.502290
C10	H25	1.094776
C10	C12	1.522480
C10	H24	1.093851
C11	C13	1.399826
C11	C14	1.392064
C12	H27	1.094783
C12	C15	1.521776
C12	H26	1.093693
C13	C17	1.499439
C15	H30	1.090020
C15	H28	1.091383
C15	H29	1.091142
C17	H31	1.091407
C17	H32	1.086591
C17	H33	1.090113
C18	H36	1.090905
C18	H35	1.090527
C18	C21	1.522055
C19	H39	1.093907
C19	H38	1.085635
C19	H37	1.089256
C20	H42	1.085706
C20	H40	1.094385
C20	H41	1.089227
C21	H43	1.088600
C21	H44	1.090508
C21	H45	1.090401

Total SCF energy

	Value	Units
Total Energy	-1352.83633987	Eh
Nuclear Repulsion	2080.90900174	Eh
Electronic Energy	-3433.74534160	Eh
One Electron Energy	-5986.03437326	Eh
Two Electron Energy	2552.28903166	Eh
Potential Energy	-2700.58117848	Eh
Kinetic Energy	1347.74483861	Eh
Virial Ratio	2.00377779
Dispersion correction	-0.022979970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75702	-14.34088	0.41613
y	-11.19766	9.94297	-1.25468
z	-11.50353	11.34710	-0.15643
μ [Debye]			3.38343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83633987	Eh
Final Single Point Energy	-1352.85931984
Nuclear Repulsion	2080.90900174	Eh
Dispersion correction	-0.022979970	Eh

Report data

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