bupirimate_CONF48_octanol

Title:	bupirimate_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380742
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_CONF48_octanol
S	-2.195200	-0.400040	-0.099231
O	-0.620365	-0.601705	-0.544435
O	-2.815749	0.510579	-1.024384
O	-2.215021	-0.154840	1.319766
N	2.107501	2.286772	0.144914
N	-0.137055	1.572705	-0.053685
N	-2.736185	-1.903335	-0.391063
N	0.368958	3.752293	0.430966
C	2.075439	-1.414198	-0.638703
C	2.065113	-2.269663	0.631178
C	1.640447	-0.000848	-0.384249
C	2.460319	-3.723652	0.395400
C	2.521743	1.056119	-0.126943
C	0.305448	0.372077	-0.314141
C	3.897154	-3.907273	-0.071550
C	0.790305	2.504905	0.171307
C	4.001753	0.839387	-0.144858
C	-1.020167	4.124620	0.580392
C	-2.249896	-2.971362	0.475137
C	-2.913866	-2.300268	-1.783795
C	-1.625812	3.726083	1.916219
H	3.074262	-1.409910	-1.077864
H	1.429231	-1.877875	-1.388985
H	1.065128	-2.237635	1.073453
H	2.736144	-1.825484	1.374028
H	2.314675	-4.279196	1.325648
H	1.778018	-4.173025	-0.333345
H	4.074450	-3.466170	-1.053452
H	4.601419	-3.449498	0.626686
H	4.154151	-4.965027	-0.146412
H	4.298033	0.027741	0.521405
H	4.521313	1.743446	0.164643
H	4.349113	0.574042	-1.145363
H	1.078652	4.421759	0.677820
H	-1.071832	5.205838	0.454400
H	-1.598575	3.684486	-0.232719
H	-1.284560	-3.362244	0.144961
H	-2.976057	-3.781414	0.447506
H	-2.168596	-2.639165	1.505974
H	-3.599934	-3.144660	-1.802132
H	-3.361327	-1.501459	-2.367405
H	-1.975168	-2.606598	-2.251478
H	-1.646335	2.642807	2.033057
H	-2.653471	4.086160	1.985084
H	-1.065890	4.154016	2.749003

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	1.440163
S1	N7	1.624108
S1	O2	1.648933
S1	O3	1.438825
O2	C14	1.363237
N5	C16	1.335397
N5	C13	1.326653
N6	C14	1.305815
N6	C16	1.334022
N7	C19	1.458582
N7	C20	1.459051
N8	H34	1.006373
N8	C16	1.341988
N8	C18	1.445899
C9	H22	1.091113
C9	C11	1.500508
C9	H23	1.093391
C9	C10	1.531184
C10	C12	1.525078
C10	H24	1.093893
C10	H25	1.095173
C11	C13	1.400024
C11	C14	1.387880
C12	H26	1.093253
C12	C15	1.521924
C12	H27	1.094779
C13	C17	1.495902
C15	H28	1.090934
C15	H30	1.091098
C15	H29	1.092282
C17	H33	1.091823
C17	H31	1.091081
C17	H32	1.087684
C18	C21	1.519892
C18	H35	1.089759
C18	H36	1.090607
C19	H38	1.088236
C19	H39	1.086089
C19	H37	1.092556
C20	H42	1.092575
C20	H41	1.085780
C20	H40	1.088128
C21	H45	1.090948
C21	H44	1.091092
C21	H43	1.089752

Solvation input


CPCM Dielectric	-0.02624870Eh
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	-1352.86030876	Eh
Nuclear Repulsion	2067.80620667	Eh
Electronic Energy	-3420.66651543	Eh
One Electron Energy	-5960.66587911	Eh
Two Electron Energy	2539.99936368	Eh
Potential Energy	-2700.58682994	Eh
Kinetic Energy	1347.72652118	Eh
Virial Ratio	2.00380922
Dispersion correction	-0.022823727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.53021	-14.67863	0.85158
y	-16.82053	14.97220	-1.84833
z	2.62133	-3.08381	-0.46248
μ [Debye]			5.30464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86030876	Eh
Final Single Point Energy	-1352.88313249
CPCM Dielectric	-0.0262487	Eh
Nuclear Repulsion	2067.80620667	Eh
Dispersion correction	-0.022823727	Eh

Report data

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