bupirimate_CONF69_octanol

Title:	bupirimate_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380736
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_CONF69_octanol
S	-2.275356	-0.409300	-0.218339
O	-0.671224	-0.776345	-0.360442
O	-2.579345	0.599250	-1.199878
O	-2.566226	-0.215362	1.177614
N	2.136691	2.046449	0.259869
N	-0.103367	1.307439	0.363161
N	-2.907823	-1.823096	-0.698470
N	0.487790	3.391763	1.106854
C	1.959228	-1.530620	-0.996773
C	1.938173	-2.644813	0.058150
C	1.596048	-0.174353	-0.459740
C	3.004641	-2.519537	1.141798
C	2.501591	0.871719	-0.239697
C	0.286938	0.164715	-0.133313
C	4.408915	-2.858089	0.661369
C	0.848631	2.220227	0.560779
C	3.952719	0.731408	-0.576960
C	-0.875938	3.759881	1.414478
C	-2.807919	-2.170462	-2.111076
C	-2.820419	-2.958335	0.212121
C	-1.695755	4.169652	0.201730
H	2.942453	-1.489092	-1.468674
H	1.268522	-1.801027	-1.799925
H	2.058212	-3.605534	-0.452794
H	0.950299	-2.676399	0.523926
H	2.984633	-1.511232	1.567447
H	2.748237	-3.189822	1.966471
H	4.473692	-3.901750	0.346702
H	4.721231	-2.247390	-0.187834
H	5.145316	-2.708714	1.452632
H	4.427280	-0.053981	0.012327
H	4.475142	1.664378	-0.377618
H	4.097684	0.476567	-1.627970
H	1.204962	4.095368	1.164789
H	-1.363901	2.929511	1.926337
H	-0.826378	4.583011	2.126958
H	-1.843927	-2.620002	-2.361144
H	-2.971709	-1.302487	-2.742829
H	-3.593328	-2.890740	-2.332912
H	-1.858329	-3.472109	0.145346
H	-2.992858	-2.653861	1.240072
H	-3.605979	-3.661723	-0.058192
H	-2.700960	4.462063	0.509783
H	-1.793096	3.345300	-0.504394
H	-1.244666	5.018395	-0.314422

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	1.439063
S1	O2	1.651713
S1	N7	1.621530
S1	O3	1.439792
O2	C14	1.362078
N5	C13	1.327670
N5	C16	1.334108
N6	C14	1.305620
N6	C16	1.333617
N7	C19	1.458115
N7	C20	1.457938
N8	H34	1.006356
N8	C16	1.341976
N8	C18	1.445648
C9	H23	1.093274
C9	C10	1.534514
C9	C11	1.503251
C9	H22	1.091397
C10	H24	1.094741
C10	C12	1.525563
C10	H25	1.092630
C11	C13	1.400962
C11	C14	1.391147
C12	H26	1.094649
C12	C15	1.522306
C12	H27	1.093211
C13	C17	1.496398
C15	H28	1.091989
C15	H30	1.091190
C15	H29	1.091623
C17	H32	1.087702
C17	H33	1.091137
C17	H31	1.090552
C18	H36	1.089783
C18	H35	1.090698
C18	C21	1.520122
C19	H37	1.092658
C19	H38	1.085965
C19	H39	1.088521
C20	H40	1.092721
C20	H41	1.085874
C20	H42	1.088544
C21	H45	1.090990
C21	H44	1.089790
C21	H43	1.091255

Solvation input


CPCM Dielectric	-0.02582303Eh
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	-1352.85848342	Eh
Nuclear Repulsion	2077.24264203	Eh
Electronic Energy	-3430.10112545	Eh
One Electron Energy	-5979.63187202	Eh
Two Electron Energy	2549.53074657	Eh
Potential Energy	-2700.57714056	Eh
Kinetic Energy	1347.71865715	Eh
Virial Ratio	2.00381372
Dispersion correction	-0.023260891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.13901	-15.48001	0.65900
y	-12.42811	10.63244	-1.79566
z	-0.93872	0.24945	-0.68927
μ [Debye]			5.16791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85848342	Eh
Final Single Point Energy	-1352.88174431
CPCM Dielectric	-0.02582303	Eh
Nuclear Repulsion	2077.24264203	Eh
Dispersion correction	-0.023260891	Eh

Report data

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