bupirimate_CONF162_water

Title:	bupirimate_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380715
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_CONF162_water
S	-1.931692	-1.141952	-0.892356
O	-0.324452	-1.015935	-0.562114
O	-2.006540	-2.544219	-1.221033
O	-2.313064	-0.152760	-1.866235
N	1.839678	2.375442	-0.224223
N	-0.250237	1.278039	-0.392126
N	-2.733197	-0.901092	0.497859
N	-0.099713	3.576010	-0.338334
C	2.450418	-1.344664	-0.483995
C	2.550569	-2.021218	0.884449
C	1.772829	-0.007542	-0.430473
C	3.230888	-3.381104	0.814041
C	2.457673	1.202540	-0.277571
C	0.392606	0.143021	-0.463828
C	3.333448	-4.057271	2.172198
C	0.505965	2.375626	-0.307891
C	3.949274	1.224213	-0.181616
C	-1.528009	3.783884	-0.274127
C	-3.027345	0.459081	0.939250
C	-2.424931	-1.816778	1.595120
C	-2.060218	3.926435	1.141605
H	3.453537	-1.230464	-0.900415
H	1.921609	-2.005983	-1.174162
H	1.548557	-2.135683	1.309520
H	3.100768	-1.372065	1.573650
H	2.678523	-4.026003	0.123939
H	4.231158	-3.264100	0.386064
H	3.909821	-3.451908	2.874302
H	2.346624	-4.217412	2.610609
H	3.821592	-5.029934	2.099660
H	4.405730	0.890236	-1.115258
H	4.310209	0.559966	0.604413
H	4.306242	2.229527	0.027679
H	0.494313	4.369369	-0.159491
H	-1.756144	4.685543	-0.842944
H	-2.020877	2.960928	-0.788081
H	-3.228735	1.112097	0.097817
H	-2.216108	0.873755	1.535067
H	-3.924994	0.412879	1.552655
H	-2.338422	-2.841211	1.246884
H	-1.511352	-1.533922	2.121961
H	-3.253281	-1.776975	2.298691
H	-1.821578	3.053121	1.748699
H	-3.144573	4.043051	1.129154
H	-1.636192	4.802157	1.634694

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	1.442215
S1	O2	1.645649
S1	O4	1.439578
S1	N7	1.622690
O2	C14	1.366386
N5	C13	1.326824
N5	C16	1.336335
N6	C14	1.306390
N6	C16	1.335528
N7	C19	1.459938
N7	C20	1.462016
N8	C18	1.444771
N8	C16	1.344877
N8	H34	1.007110
C9	C11	1.499962
C9	H22	1.092106
C9	H23	1.092388
C9	C10	1.529835
C10	H24	1.094448
C10	C12	1.522196
C10	H25	1.095042
C11	C14	1.388811
C11	C13	1.398817
C12	H26	1.094186
C12	H27	1.094255
C12	C15	1.520628
C13	C17	1.494841
C15	H28	1.091614
C15	H30	1.090697
C15	H29	1.091637
C17	H33	1.087146
C17	H32	1.090569
C17	H31	1.091595
C18	H35	1.090224
C18	H36	1.088267
C18	C21	1.519166
C19	H38	1.088604
C19	H39	1.088198
C19	H37	1.083973
C20	H41	1.091877
C20	H40	1.085456
C20	H42	1.087548
C21	H43	1.090041
C21	H44	1.090679
C21	H45	1.090790

Solvation input


CPCM Dielectric	-0.03220767Eh
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	-1352.85291711	Eh
Nuclear Repulsion	2066.21818784	Eh
Electronic Energy	-3419.07110495	Eh
One Electron Energy	-5956.82859589	Eh
Two Electron Energy	2537.75749094	Eh
Potential Energy	-2700.57447557	Eh
Kinetic Energy	1347.72155846	Eh
Virial Ratio	2.00380743
Dispersion correction	-0.023187693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.84665	-12.40600	0.44065
y	-2.38412	3.67684	1.29272
z	19.55915	-16.96619	2.59296
μ [Debye]			7.44913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85291711	Eh
Final Single Point Energy	-1352.8761048
CPCM Dielectric	-0.03220767	Eh
Nuclear Repulsion	2066.21818784	Eh
Dispersion correction	-0.023187693	Eh

Report data

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