bupirimate_CONF370_water

Title:	bupirimate_CONF370_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380695
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_water
S	-2.186118	-0.773100	0.589121
O	-0.872061	-0.459728	-0.333509
O	-3.070919	0.364215	0.543655
O	-1.696324	-1.235928	1.866695
N	2.028242	2.001793	1.034013
N	-0.167661	1.625650	0.242935
N	-2.845159	-2.004504	-0.245308
N	0.551336	3.736629	0.803221
C	1.585651	-1.704207	0.391095
C	1.802748	-2.202072	-1.040390
C	1.334568	-0.227146	0.506402
C	3.050097	-1.650425	-1.716591
C	2.287319	0.705893	0.950961
C	0.124122	0.352193	0.172535
C	3.238706	-2.210075	-3.118429
C	0.808364	2.421001	0.679466
C	3.651010	0.270633	1.380459
C	-0.619448	4.374154	0.240508
C	-2.069818	-3.243452	-0.294741
C	-3.477621	-1.657685	-1.519252
C	-0.556995	4.560364	-1.266562
H	0.748651	-2.250634	0.830867
H	2.452462	-1.975734	0.996154
H	0.927087	-1.965841	-1.652281
H	1.865029	-3.293985	-1.011542
H	2.996333	-0.558661	-1.764820
H	3.929078	-1.888507	-1.109947
H	3.345834	-3.296310	-3.098972
H	2.384674	-1.976373	-3.757007
H	4.128861	-1.801211	-3.597888
H	3.594351	-0.391547	2.246047
H	4.257986	1.131030	1.650365
H	4.165142	-0.279536	0.592525
H	1.353564	4.318361	0.984033
H	-1.501034	3.795425	0.512027
H	-0.722010	5.342097	0.729311
H	-2.743930	-4.039198	-0.602890
H	-1.683195	-3.505188	0.685586
H	-1.247735	-3.192911	-1.011845
H	-2.749022	-1.477048	-2.311920
H	-4.105012	-2.496402	-1.811245
H	-4.119754	-0.788992	-1.413435
H	-0.468439	3.605069	-1.783933
H	0.291869	5.182389	-1.552692
H	-1.464245	5.049068	-1.623619

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	1.635908
S1	N7	1.626949
S1	O4	1.444404
S1	O3	1.441675
O2	C14	1.381187
N5	C13	1.324151
N5	C16	1.337737
N6	C14	1.308352
N6	C16	1.332579
N7	C19	1.462392
N7	C20	1.463976
N8	H34	1.007311
N8	C16	1.346200
N8	C18	1.447004
C9	C10	1.531062
C9	H22	1.092040
C9	H23	1.091414
C9	C11	1.502680
C10	C12	1.522315
C10	H25	1.094068
C10	H24	1.094074
C11	C13	1.405677
C11	C14	1.382852
C12	H26	1.094150
C12	H27	1.094216
C12	C15	1.521161
C13	C17	1.494514
C15	H30	1.090608
C15	H28	1.091678
C15	H29	1.091682
C17	H32	1.086992
C17	H31	1.091300
C17	H33	1.089889
C18	H36	1.089202
C18	H35	1.088965
C18	C21	1.519814
C19	H37	1.087472
C19	H38	1.085829
C19	H39	1.092068
C20	H40	1.091700
C20	H42	1.085431
C20	H41	1.087348
C21	H43	1.090002
C21	H45	1.090607
C21	H44	1.090576

Solvation input


CPCM Dielectric	-0.03394489Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85392523	Eh
Nuclear Repulsion	2071.74889776	Eh
Electronic Energy	-3424.60282299	Eh
One Electron Energy	-5968.60022352	Eh
Two Electron Energy	2543.99740053	Eh
Potential Energy	-2700.56379808	Eh
Kinetic Energy	1347.70987285	Eh
Virial Ratio	2.00381688
Dispersion correction	-0.023085409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.82982	-14.85114	0.97868
y	-7.70497	6.42764	-1.27733
z	-17.90883	16.04717	-1.86165
μ [Debye]			6.25465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85392523	Eh
Final Single Point Energy	-1352.87701064
CPCM Dielectric	-0.03394489	Eh
Nuclear Repulsion	2071.74889776	Eh
Dispersion correction	-0.023085409	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License