bupirimate_CONF31_gas

Title:	bupirimate_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380809
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_CONF31_gas
S	-1.552557	-1.416523	-0.011607
O	-0.614750	-0.472568	0.961864
O	-1.528087	-2.690682	0.648186
O	-1.098434	-1.235101	-1.363699
N	1.883405	2.350950	-0.489954
N	-0.298409	1.534684	-0.072176
N	-3.057554	-0.794756	0.136632
N	0.049399	3.561893	-1.101675
C	2.161381	-1.080550	1.057467
C	2.352762	-2.142781	-0.028164
C	1.603420	0.204961	0.522773
C	2.862889	-3.464047	0.529812
C	2.398262	1.249741	0.028020
C	0.243796	0.451613	0.429636
C	3.067848	-4.515823	-0.550246
C	0.553313	2.446893	-0.534483
C	3.893154	1.166845	0.066587
C	-1.355246	3.872334	-1.182639
C	-3.365399	0.436834	-0.573349
C	-3.695429	-0.917863	1.437682
C	-1.954630	4.374080	0.124112
H	1.502624	-1.478303	1.831704
H	3.119098	-0.893280	1.550183
H	3.047422	-1.770108	-0.788311
H	1.407347	-2.309512	-0.549951
H	3.802804	-3.297995	1.065824
H	2.151283	-3.836554	1.272418
H	3.420058	-5.458108	-0.130102
H	2.137226	-4.719104	-1.081842
H	3.802587	-4.189212	-1.288118
H	4.256644	0.267887	-0.432383
H	4.256910	1.130177	1.095068
H	4.326622	2.035969	-0.420721
H	0.728306	4.251127	-1.371155
H	-1.474892	4.625356	-1.962785
H	-1.893385	2.986787	-1.523708
H	-3.033232	1.323156	-0.028743
H	-4.445981	0.478610	-0.705690
H	-2.903236	0.437558	-1.555444
H	-3.359217	-0.149303	2.139546
H	-4.769832	-0.810237	1.295166
H	-3.512567	-1.898785	1.865503
H	-1.865833	3.620253	0.905356
H	-3.012763	4.606242	-0.003892
H	-1.452950	5.279260	0.466830

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	1.435063
S1	O4	1.437809
S1	N7	1.635110
S1	O2	1.648690
O2	C14	1.369116
N5	C13	1.321377
N5	C16	1.334291
N6	C14	1.311047
N6	C16	1.330896
N7	C19	1.454529
N7	C20	1.454225
N8	C18	1.440818
N8	H34	1.004280
N8	C16	1.348652
C9	C11	1.499919
C9	H23	1.093188
C9	C10	1.530868
C9	H22	1.091609
C10	C12	1.522272
C10	H24	1.095108
C10	H25	1.092644
C11	C14	1.384951
C11	C13	1.402897
C12	H26	1.094679
C12	H27	1.093896
C12	C15	1.521436
C13	C17	1.497685
C15	H28	1.090171
C15	H30	1.091316
C15	H29	1.090860
C17	H32	1.091529
C17	H33	1.086619
C17	H31	1.090514
C18	H35	1.090864
C18	H36	1.090924
C18	C21	1.522698
C19	H38	1.089457
C19	H39	1.085406
C19	H37	1.092015
C20	H42	1.085669
C20	H41	1.089145
C20	H40	1.093771
C21	H43	1.089258
C21	H44	1.090839
C21	H45	1.090179

Total SCF energy

	Value	Units
Total Energy	-1352.83660710	Eh
Nuclear Repulsion	2078.17515403	Eh
Electronic Energy	-3431.01176112	Eh
One Electron Energy	-5980.42145004	Eh
Two Electron Energy	2549.40968892	Eh
Potential Energy	-2700.58411941	Eh
Kinetic Energy	1347.74751232	Eh
Virial Ratio	2.00377600
Dispersion correction	-0.023520158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55091	-7.08350	-0.53259
y	0.04155	1.41108	1.45262
z	1.55452	-1.20370	0.35082
μ [Debye]			4.03245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8366071	Eh
Final Single Point Energy	-1352.86012725
Nuclear Repulsion	2078.17515403	Eh
Dispersion correction	-0.023520158	Eh

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