bupirimate_CONF20_octanol

Title:	bupirimate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380758
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_CONF20_octanol
S	-1.577958	-1.381817	0.306220
O	-0.248565	-1.054020	-0.610869
O	-1.446906	-0.701304	1.568336
O	-1.598670	-2.820569	0.241766
N	1.875245	2.375057	-0.474552
N	-0.175858	1.214055	-0.292554
N	-2.872922	-0.830653	-0.497114
N	-0.042266	3.488632	0.056387
C	2.579103	-1.300494	-0.924462
C	3.244597	-1.814634	0.360115
C	1.844256	-0.003824	-0.732760
C	2.280873	-2.330307	1.424666
C	2.500588	1.236651	-0.727975
C	0.475749	0.100613	-0.521713
C	1.635703	-3.660952	1.065059
C	0.561720	2.323884	-0.235938
C	3.963962	1.336160	-1.019612
C	-1.408416	3.622630	0.505514
C	-3.139631	-1.412772	-1.807624
C	-3.307808	0.550890	-0.349015
C	-1.639136	3.159303	1.935305
H	3.352324	-1.162335	-1.683846
H	1.912934	-2.063426	-1.329652
H	3.859754	-1.017866	0.787426
H	3.939750	-2.616747	0.092528
H	2.830507	-2.448234	2.362394
H	1.510191	-1.581739	1.632546
H	1.081081	-3.613782	0.128405
H	2.391831	-4.441774	0.960696
H	0.935901	-3.983538	1.836820
H	4.560907	0.786274	-0.290878
H	4.281938	2.376159	-1.003670
H	4.199511	0.919978	-2.000571
H	0.573856	4.275980	0.172826
H	-1.666119	4.677303	0.412336
H	-2.066022	3.085194	-0.177087
H	-2.944234	-2.481331	-1.814770
H	-2.555173	-0.933972	-2.596820
H	-4.196360	-1.270729	-2.026100
H	-2.834872	1.206599	-1.079518
H	-4.385892	0.569681	-0.502756
H	-3.106255	0.921337	0.650394
H	-1.413313	2.099790	2.054786
H	-2.681292	3.314378	2.219230
H	-1.017954	3.720516	2.635049

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	1.440344
S1	O3	1.439864
S1	N7	1.620512
S1	O2	1.647965
O2	C14	1.365927
N5	C16	1.336003
N5	C13	1.323346
N6	C14	1.310290
N6	C16	1.333772
N7	C20	1.455926
N7	C19	1.458572
N8	C18	1.444312
N8	H34	1.006519
N8	C16	1.344206
C9	H22	1.092530
C9	C10	1.535370
C9	H23	1.090883
C9	C11	1.502699
C10	H25	1.094635
C10	C12	1.525763
C10	H24	1.093550
C11	C14	1.388618
C11	C13	1.403415
C12	C15	1.521899
C12	H26	1.093315
C12	H27	1.094312
C13	C17	1.495466
C15	H29	1.091927
C15	H30	1.090596
C15	H28	1.089565
C17	H32	1.087640
C17	H33	1.091316
C17	H31	1.090766
C18	C21	1.520594
C18	H35	1.089692
C18	H36	1.089600
C19	H37	1.086301
C19	H39	1.088386
C19	H38	1.092552
C20	H42	1.084746
C20	H41	1.089153
C20	H40	1.089613
C21	H43	1.089881
C21	H44	1.091215
C21	H45	1.091086

Solvation input


CPCM Dielectric	-0.02444936Eh
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	-1352.85614991	Eh
Nuclear Repulsion	2124.51053451	Eh
Electronic Energy	-3477.36668442	Eh
One Electron Energy	-6073.96980624	Eh
Two Electron Energy	2596.60312182	Eh
Potential Energy	-2700.56706605	Eh
Kinetic Energy	1347.71091614	Eh
Virial Ratio	2.00381776
Dispersion correction	-0.025980207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04077	-6.47175	-0.43098
y	0.89106	0.88747	1.77853
z	1.26855	-2.70195	-1.43341
μ [Debye]			5.90855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85614991	Eh
Final Single Point Energy	-1352.88213012
CPCM Dielectric	-0.02444936	Eh
Nuclear Repulsion	2124.51053451	Eh
Dispersion correction	-0.025980207	Eh

Report data

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