bupirimate_CONF31_octanol

Title:	bupirimate_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380752
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_CONF31_octanol
S	-1.545544	-1.383237	-0.062361
O	-0.609021	-0.462341	0.923517
O	-1.472214	-2.687170	0.544150
O	-1.098583	-1.166086	-1.416260
N	1.897524	2.363539	-0.511380
N	-0.284118	1.549427	-0.095347
N	-3.058969	-0.816721	0.109832
N	0.055631	3.585279	-1.101992
C	2.171093	-1.066493	1.048427
C	2.351655	-2.148305	-0.019314
C	1.616518	0.215563	0.500964
C	2.833919	-3.468784	0.564314
C	2.413728	1.260493	0.004304
C	0.260005	0.467935	0.401440
C	3.047879	-4.537258	-0.496070
C	0.564277	2.470685	-0.552946
C	3.905505	1.170345	0.041498
C	-1.354032	3.893729	-1.172684
C	-3.395546	0.441892	-0.548998
C	-3.679311	-0.988374	1.420428
C	-1.948606	4.380157	0.138760
H	1.517309	-1.447515	1.835850
H	3.132555	-0.876771	1.531480
H	3.059576	-1.800244	-0.778235
H	1.407160	-2.310877	-0.545781
H	3.765747	-3.307027	1.114837
H	2.104666	-3.823716	1.298936
H	3.370359	-5.480791	-0.053375
H	2.129899	-4.734459	-1.053382
H	3.810627	-4.236222	-1.216966
H	4.266562	0.265180	-0.448543
H	4.270681	1.143318	1.070120
H	4.351583	2.029615	-0.454003
H	0.719072	4.291638	-1.373156
H	-1.470758	4.660416	-1.938103
H	-1.896788	3.016625	-1.527052
H	-3.036682	1.309379	0.006848
H	-4.480609	0.489051	-0.617769
H	-2.997791	0.472181	-1.558474
H	-3.340155	-0.240701	2.141256
H	-4.754514	-0.881518	1.292235
H	-3.493017	-1.981804	1.817403
H	-1.868445	3.623445	0.919057
H	-3.006349	4.614105	0.008339
H	-1.448003	5.284117	0.487996

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	1.439956
S1	O4	1.442211
S1	N7	1.625130
S1	O2	1.642279
O2	C14	1.375930
N5	C13	1.322538
N5	C16	1.338191
N6	C14	1.308622
N6	C16	1.333374
N7	C19	1.459948
N7	C20	1.460120
N8	C18	1.444745
N8	H34	1.006294
N8	C16	1.342569
C9	C11	1.500312
C9	H23	1.092586
C9	C10	1.530683
C9	H22	1.092083
C10	C12	1.522125
C10	H25	1.093466
C10	H24	1.094650
C11	C14	1.383374
C11	C13	1.405024
C12	H26	1.094324
C12	H27	1.094283
C12	C15	1.520470
C13	C17	1.494961
C15	H28	1.090975
C15	H30	1.091833
C15	H29	1.091866
C17	H32	1.091855
C17	H33	1.087590
C17	H31	1.090791
C18	H35	1.089633
C18	H36	1.090629
C18	C21	1.519874
C19	H38	1.088262
C19	H39	1.085435
C19	H37	1.091000
C20	H42	1.085909
C20	H41	1.088078
C20	H40	1.092536
C21	H43	1.089909
C21	H44	1.091129
C21	H45	1.090740

Solvation input


CPCM Dielectric	-0.02500242Eh
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	-1352.85962787	Eh
Nuclear Repulsion	2077.12225181	Eh
Electronic Energy	-3429.98187968	Eh
One Electron Energy	-5979.30124349	Eh
Two Electron Energy	2549.31936381	Eh
Potential Energy	-2700.57612242	Eh
Kinetic Energy	1347.71649455	Eh
Virial Ratio	2.00381618
Dispersion correction	-0.023470179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30857	-7.10429	-0.79572
y	-0.29899	2.34079	2.04180
z	2.23280	-1.60744	0.62536
μ [Debye]			5.79239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85962787	Eh
Final Single Point Energy	-1352.88309805
CPCM Dielectric	-0.02500242	Eh
Nuclear Repulsion	2077.12225181	Eh
Dispersion correction	-0.023470179	Eh

Report data

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