bupirimate_CONF83_octanol

Title:	bupirimate_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380729
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_CONF83_octanol
S	-1.845459	-1.126666	-0.769400
O	-0.470160	-0.959701	0.120051
O	-1.808435	-2.525656	-1.110227
O	-1.855282	-0.114981	-1.793140
N	1.916901	2.293856	0.097359
N	-0.233925	1.316580	0.220394
N	-3.074490	-0.886287	0.263693
N	0.052912	3.594668	0.339518
C	2.277225	-1.453630	-0.212330
C	2.487516	-2.134971	1.142454
C	1.692869	-0.078614	-0.079266
C	3.022003	-3.559319	1.037937
C	2.460148	1.093476	-0.035558
C	0.332971	0.147336	0.071728
C	4.421529	-3.657919	0.447917
C	0.587215	2.367762	0.208671
C	3.949818	1.042838	-0.158869
C	-1.363370	3.876503	0.284223
C	-3.252570	-1.877462	1.320897
C	-3.396975	0.480587	0.657417
C	-1.953329	3.794943	-1.114958
H	3.224457	-1.390926	-0.750335
H	1.627682	-2.078469	-0.830905
H	1.536149	-2.151531	1.680928
H	3.169695	-1.531948	1.751380
H	3.025624	-4.002604	2.037384
H	2.328907	-4.163095	0.443516
H	4.784383	-4.686787	0.467428
H	4.458616	-3.327133	-0.591166
H	5.132523	-3.050045	1.012188
H	4.251481	0.675382	-1.141730
H	4.392680	0.374495	0.581095
H	4.375382	2.034691	-0.023622
H	0.694371	4.362918	0.231261
H	-1.891183	3.197455	0.954562
H	-1.500680	4.879751	0.687177
H	-4.268530	-1.777964	1.697887
H	-2.558493	-1.729928	2.151774
H	-3.143184	-2.887242	0.936383
H	-2.737179	0.854467	1.441796
H	-3.358228	1.152651	-0.194112
H	-4.419268	0.474515	1.031353
H	-3.015951	4.041997	-1.092646
H	-1.851472	2.793059	-1.531953
H	-1.462742	4.497483	-1.790597

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	O2	1.646344
S1	O3	1.440384
S1	O4	1.439322
S1	N7	1.623447
O2	C14	1.368534
N5	C16	1.336382
N5	C13	1.324272
N6	C14	1.307901
N6	C16	1.333939
N7	C20	1.458547
N7	C19	1.460076
N8	C18	1.445110
N8	H34	1.006676
N8	C16	1.344581
C9	H22	1.091160
C9	C11	1.499949
C9	H23	1.093145
C9	C10	1.530976
C10	C12	1.524916
C10	H24	1.093310
C10	H25	1.095352
C11	C14	1.386786
C11	C13	1.401579
C12	H26	1.093348
C12	C15	1.522011
C12	H27	1.094652
C13	C17	1.495622
C15	H30	1.092440
C15	H29	1.091095
C15	H28	1.091152
C17	H33	1.087736
C17	H31	1.091806
C17	H32	1.091034
C18	H36	1.089831
C18	H35	1.090434
C18	C21	1.520661
C19	H38	1.092642
C19	H39	1.086035
C19	H37	1.088208
C20	H40	1.091040
C20	H42	1.088553
C20	H41	1.085483
C21	H45	1.091204
C21	H44	1.089968
C21	H43	1.091192

Solvation input


CPCM Dielectric	-0.02456967Eh
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	-1352.85804107	Eh
Nuclear Repulsion	2068.56333878	Eh
Electronic Energy	-3421.42137985	Eh
One Electron Energy	-5961.88849409	Eh
Two Electron Energy	2540.46711424	Eh
Potential Energy	-2700.57163037	Eh
Kinetic Energy	1347.71358929	Eh
Virial Ratio	2.00381717
Dispersion correction	-0.023419698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.69321	-11.97668	-0.28347
y	-2.62881	3.73536	1.10655
z	8.87710	-6.98713	1.88997
μ [Debye]			5.61318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85804107	Eh
Final Single Point Energy	-1352.88146077
CPCM Dielectric	-0.02456967	Eh
Nuclear Repulsion	2068.56333878	Eh
Dispersion correction	-0.023419698	Eh

Report data

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