bupirimate_CONF202_octanol

Title:	bupirimate_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380757
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_CONF202_octanol
S	-1.867203	-1.148348	0.803683
O	-0.239828	-1.028151	0.564368
O	-2.302875	-0.134425	1.727183
O	-1.947668	-2.541997	1.160747
N	1.765393	2.349240	-0.341703
N	-0.261231	1.221895	0.117326
N	-2.573374	-0.935001	-0.634917
N	-0.210671	3.487927	-0.299788
C	2.528750	-1.302177	0.274025
C	2.536152	-2.112482	-1.024991
C	1.805344	0.005195	0.134909
C	3.295412	-3.431328	-0.922948
C	2.430888	1.210527	-0.199569
C	0.425973	0.120695	0.266282
C	2.679385	-4.426147	0.050686
C	0.441816	2.320910	-0.167337
C	3.910975	1.275050	-0.406314
C	-1.598311	3.730733	0.020012
C	-2.173499	-1.819062	-1.722097
C	-3.090525	0.362170	-1.045790
C	-1.755579	4.760876	1.124849
H	2.077318	-1.888709	1.076240
H	3.559638	-1.120273	0.587976
H	2.978802	-1.505229	-1.820264
H	1.505273	-2.312043	-1.334149
H	3.337692	-3.884876	-1.916931
H	4.333765	-3.232885	-0.638381
H	2.724977	-4.077891	1.083565
H	1.629436	-4.612896	-0.185855
H	3.198181	-5.385367	0.013933
H	4.244841	0.557174	-1.156924
H	4.448007	1.045067	0.515990
H	4.205776	2.270981	-0.729322
H	0.370464	4.286830	-0.498796
H	-2.130220	4.062124	-0.876108
H	-2.046399	2.788156	0.324039
H	-3.019958	-1.927996	-2.397882
H	-1.916663	-2.809697	-1.357214
H	-1.329661	-1.414300	-2.285126
H	-2.352283	0.947447	-1.592754
H	-3.946810	0.178107	-1.693693
H	-3.440042	0.931388	-0.191425
H	-1.308387	5.717903	0.849846
H	-1.288552	4.421335	2.050131
H	-2.812611	4.938706	1.326542

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	O4	1.440912
S1	O2	1.649263
S1	O3	1.438993
S1	N7	1.616714
O2	C14	1.360880
N5	C16	1.335314
N5	C13	1.326557
N6	C16	1.335343
N6	C14	1.306552
N7	C20	1.455649
N7	C19	1.457197
N8	H34	1.007754
N8	C18	1.444566
N8	C16	1.343581
C9	H23	1.092879
C9	C11	1.500630
C9	H22	1.091494
C9	C10	1.531043
C10	H24	1.094145
C10	H25	1.094584
C10	C12	1.525203
C11	C14	1.390418
C11	C13	1.398573
C12	H27	1.094776
C12	H26	1.093387
C12	C15	1.522208
C13	C17	1.495849
C15	H28	1.090963
C15	H30	1.091148
C15	H29	1.092346
C17	H33	1.087713
C17	H31	1.090976
C17	H32	1.091760
C18	H36	1.087045
C18	H35	1.093516
C18	C21	1.518747
C19	H39	1.092198
C19	H38	1.086491
C19	H37	1.088598
C20	H42	1.084486
C20	H41	1.089441
C20	H40	1.089367
C21	H43	1.091562
C21	H45	1.090697
C21	H44	1.090665

Solvation input


CPCM Dielectric	-0.02645000Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85758615	Eh
Nuclear Repulsion	2071.33226560	Eh
Electronic Energy	-3424.18985175	Eh
One Electron Energy	-5967.10511765	Eh
Two Electron Energy	2542.91526590	Eh
Potential Energy	-2700.57209167	Eh
Kinetic Energy	1347.71450551	Eh
Virial Ratio	2.00381615
Dispersion correction	-0.023153525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13659	-11.75051	0.38608
y	-1.60422	2.79389	1.18967
z	-10.89384	8.51916	-2.37468
μ [Debye]			6.82201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85758615	Eh
Final Single Point Energy	-1352.88073968
CPCM Dielectric	-0.02645	Eh
Nuclear Repulsion	2071.3322656	Eh
Dispersion correction	-0.023153525	Eh

Report data

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