bupirimate_CONF22_gas

Title:	bupirimate_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380816
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_CONF22_gas
S	-2.237623	-0.425960	-0.147765
O	-0.633194	-0.694428	-0.486171
O	-2.689701	0.649177	-0.984523
O	-2.403819	-0.433440	1.276777
N	2.135721	2.133190	0.281446
N	-0.079739	1.320401	0.419512
N	-2.815465	-1.835160	-0.748745
N	0.500877	3.332284	1.342885
C	1.970403	-1.278141	-1.362720
C	2.083338	-2.498922	-0.442610
C	1.602992	-0.006099	-0.653236
C	3.181537	-2.387392	0.606177
C	2.495685	1.032401	-0.362575
C	0.306118	0.249568	-0.217267
C	3.247616	-3.606349	1.514722
C	0.861282	2.232059	0.659542
C	3.933406	0.962465	-0.782225
C	-0.853424	3.614025	1.761884
C	-2.535469	-3.047651	0.002956
C	-2.805207	-2.001755	-2.192852
C	-1.755618	4.113596	0.642755
H	2.916745	-1.144252	-1.891205
H	1.231130	-1.490013	-2.139508
H	2.265394	-3.384022	-1.060637
H	1.124818	-2.670339	0.055869
H	4.147015	-2.251935	0.107904
H	3.020378	-1.491329	1.211922
H	3.439706	-4.517403	0.945502
H	4.039594	-3.509647	2.257404
H	2.308991	-3.747533	2.052987
H	4.455707	1.856468	-0.452739
H	4.026052	0.888650	-1.867091
H	4.432163	0.090800	-0.357640
H	1.211775	4.034977	1.440188
H	-1.279434	2.711464	2.201553
H	-0.792003	4.355699	2.559576
H	-3.266507	-3.800522	-0.288792
H	-2.644171	-2.872668	1.068832
H	-1.533848	-3.440638	-0.196459
H	-3.540093	-2.763740	-2.449397
H	-3.094431	-1.079991	-2.688143
H	-1.828490	-2.320248	-2.569266
H	-1.350528	5.012681	0.176976
H	-2.743743	4.355597	1.035766
H	-1.882475	3.350149	-0.123196

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	1.435430
S1	O2	1.661561
S1	O4	1.434223
S1	N7	1.637352
O2	C14	1.358582
N5	C13	1.325169
N5	C16	1.333014
N6	C14	1.304246
N6	C16	1.332012
N7	C20	1.453721
N7	C19	1.453818
N8	H34	1.004301
N8	C16	1.344375
N8	C18	1.445361
C9	C11	1.502148
C9	H22	1.092147
C9	C10	1.532861
C9	H23	1.093075
C10	C12	1.522641
C10	H24	1.094762
C10	H25	1.093904
C11	C13	1.399952
C11	C14	1.391875
C12	C15	1.521735
C12	H27	1.093539
C12	H26	1.094885
C13	C17	1.499346
C15	H29	1.090026
C15	H28	1.091297
C15	H30	1.091182
C17	H31	1.086555
C17	H32	1.091314
C17	H33	1.090335
C18	C21	1.521833
C18	H36	1.090947
C18	H35	1.090601
C19	H39	1.094280
C19	H38	1.085600
C19	H37	1.089196
C20	H42	1.094121
C20	H41	1.085639
C20	H40	1.089263
C21	H44	1.090602
C21	H43	1.090597
C21	H45	1.088864

Total SCF energy

	Value	Units
Total Energy	-1352.83644259	Eh
Nuclear Repulsion	2077.61939275	Eh
Electronic Energy	-3430.45583534	Eh
One Electron Energy	-5979.44997840	Eh
Two Electron Energy	2548.99414306	Eh
Potential Energy	-2700.58360692	Eh
Kinetic Energy	1347.74716433	Eh
Virial Ratio	2.00377614
Dispersion correction	-0.022898391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53986	-14.05363	0.48623
y	-13.12545	12.04752	-1.07794
z	-0.85897	0.24314	-0.61583
μ [Debye]			3.38891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83644259	Eh
Final Single Point Energy	-1352.85934098
Nuclear Repulsion	2077.61939275	Eh
Dispersion correction	-0.022898391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License