bupirimate_CONF2_gas

Title:	bupirimate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380817
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_CONF2_gas
S	-1.561627	-1.346329	-0.083058
O	-0.414608	-0.671297	0.893166
O	-1.434417	-2.749074	0.194639
O	-1.397303	-0.804729	-1.403880
N	1.870964	2.457154	-0.247560
N	-0.246308	1.497353	0.192384
N	-2.982256	-0.834361	0.543457
N	-0.039968	3.682241	-0.499148
C	2.360071	-1.166648	0.692625
C	2.406413	-2.034907	-0.568096
C	1.734006	0.171114	0.431808
C	3.010494	-3.417215	-0.342999
C	2.456871	1.310728	0.053915
C	0.363232	0.372583	0.473867
C	2.207204	-4.288387	0.614798
C	0.540224	2.504804	-0.179383
C	3.951944	1.282641	-0.034185
C	-1.457066	3.840055	-0.716183
C	-3.397219	0.533477	0.275436
C	-3.326949	-1.320485	1.870680
C	-1.949075	3.248367	-2.030974
H	1.807226	-1.684022	1.477556
H	3.374445	-1.035867	1.078286
H	2.976278	-1.509850	-1.340646
H	1.395288	-2.145750	-0.969159
H	3.083816	-3.921811	-1.309618
H	4.038097	-3.315779	0.021112
H	1.159232	-4.338571	0.315563
H	2.597106	-5.306063	0.641269
H	2.235354	-3.908259	1.636376
H	4.399160	1.110574	0.946511
H	4.319838	2.230393	-0.417769
H	4.298895	0.481533	-0.687874
H	0.588408	4.369833	-0.876784
H	-1.989324	3.388231	0.121032
H	-1.673414	4.908661	-0.679141
H	-3.196587	0.800555	-0.756935
H	-2.899981	1.255040	0.927137
H	-4.473338	0.586004	0.436249
H	-2.813704	-0.767629	2.662546
H	-4.400881	-1.196931	2.002527
H	-3.098617	-2.377520	1.965425
H	-1.739702	2.180057	-2.082085
H	-1.468178	3.727404	-2.884391
H	-3.025985	3.388897	-2.135591

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	N7	1.634876
S1	O4	1.436977
S1	O3	1.435615
S1	O2	1.650556
O2	C14	1.367674
N5	C16	1.333337
N5	C13	1.322296
N6	C14	1.309916
N6	C16	1.331090
N7	C20	1.454871
N7	C19	1.454308
N8	C18	1.442282
N8	H34	1.005111
N8	C16	1.351011
C9	H23	1.093066
C9	C11	1.499863
C9	H22	1.090610
C9	C10	1.531483
C10	H24	1.094196
C10	H25	1.093394
C10	C12	1.525240
C11	C14	1.386139
C11	C13	1.401448
C12	H27	1.094913
C12	H26	1.092861
C12	C15	1.523677
C13	C17	1.497930
C15	H30	1.090372
C15	H29	1.090132
C15	H28	1.091011
C17	H31	1.091501
C17	H32	1.086608
C17	H33	1.090623
C18	H36	1.090916
C18	C21	1.523431
C18	H35	1.090125
C19	H37	1.085069
C19	H39	1.089336
C19	H38	1.092068
C20	H42	1.085558
C20	H41	1.089027
C20	H40	1.093674
C21	H43	1.089833
C21	H45	1.091068
C21	H44	1.090440

Total SCF energy

	Value	Units
Total Energy	-1352.83539281	Eh
Nuclear Repulsion	2097.60131275	Eh
Electronic Energy	-3450.43670556	Eh
One Electron Energy	-6019.29450056	Eh
Two Electron Energy	2568.85779500	Eh
Potential Energy	-2700.58045138	Eh
Kinetic Energy	1347.74505857	Eh
Virial Ratio	2.00377693
Dispersion correction	-0.024654144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79496	-6.22441	-0.42945
y	-2.43879	3.59335	1.15456
z	0.17469	0.44528	0.61998
μ [Debye]			3.50529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83539281	Eh
Final Single Point Energy	-1352.86004695
Nuclear Repulsion	2097.60131275	Eh
Dispersion correction	-0.024654144	Eh

Report data

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