bupirimate_CONF12_octanol

Title:	bupirimate_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380774
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_CONF12_octanol
S	-2.092595	-0.528837	0.113847
O	-0.480812	-0.796836	0.349692
O	-2.290258	-0.165878	-1.265670
O	-2.561821	0.311661	1.185167
N	2.144135	2.262675	0.183339
N	-0.041296	1.400061	-0.056761
N	-2.641433	-2.037692	0.348049
N	0.410715	3.601188	-0.493481
C	2.236890	-1.440870	0.936817
C	2.823863	-2.207649	-0.253850
C	1.740611	-0.065806	0.592073
C	1.817507	-2.557380	-1.341726
C	2.576534	1.058029	0.531328
C	0.417679	0.224821	0.284395
C	2.450058	-3.331204	-2.488770
C	0.848129	2.391530	-0.111978
C	4.027852	0.952446	0.878793
C	-0.973062	3.911749	-0.776910
C	-2.376720	-3.031394	-0.685924
C	-2.616247	-2.565268	1.707894
C	-1.833683	4.101851	0.461351
H	1.433239	-2.032622	1.380527
H	3.002538	-1.362802	1.712203
H	3.275079	-3.130569	0.124228
H	3.644059	-1.630911	-0.693381
H	1.006164	-3.149416	-0.907322
H	1.355525	-1.647619	-1.735199
H	3.236485	-2.750336	-2.975277
H	2.899074	-4.264396	-2.142041
H	1.713510	-3.586761	-3.252239
H	4.162598	0.634488	1.914564
H	4.518087	1.915358	0.753795
H	4.542758	0.222297	0.253378
H	1.076130	4.354647	-0.447857
H	-0.975070	4.822168	-1.375945
H	-1.395393	3.122979	-1.400681
H	-3.123338	-3.817717	-0.589816
H	-1.386243	-3.481237	-0.583567
H	-2.474880	-2.604332	-1.679461
H	-3.351735	-3.365391	1.767541
H	-1.638069	-2.971436	1.976248
H	-2.898765	-1.805615	2.430731
H	-1.892132	3.183934	1.045934
H	-2.849956	4.375271	0.172317
H	-1.443473	4.896431	1.099109

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	1.440096
S1	N7	1.622565
S1	O2	1.650845
S1	O4	1.440256
O2	C14	1.362106
N5	C13	1.326362
N5	C16	1.335458
N6	C14	1.306994
N6	C16	1.333093
N7	C20	1.458818
N7	C19	1.458292
N8	C18	1.446243
N8	H34	1.006260
N8	C16	1.341696
C9	C11	1.501979
C9	H23	1.092490
C9	C10	1.533028
C9	H22	1.092201
C10	C12	1.522675
C10	H25	1.094777
C10	H24	1.094678
C11	C14	1.388985
C11	C13	1.401949
C12	H26	1.094299
C12	C15	1.521392
C12	H27	1.093578
C13	C17	1.496063
C15	H28	1.092046
C15	H29	1.092101
C15	H30	1.091191
C17	H31	1.091822
C17	H32	1.087729
C17	H33	1.090591
C18	H35	1.089821
C18	H36	1.090693
C18	C21	1.519901
C19	H38	1.092648
C19	H39	1.085879
C19	H37	1.088567
C20	H41	1.092620
C20	H42	1.085994
C20	H40	1.088438
C21	H44	1.091380
C21	H45	1.091035
C21	H43	1.089828

Solvation input


CPCM Dielectric	-0.02615198Eh
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	-1352.85972737	Eh
Nuclear Repulsion	2086.99615363	Eh
Electronic Energy	-3439.85588100	Eh
One Electron Energy	-5999.17115036	Eh
Two Electron Energy	2559.31526935	Eh
Potential Energy	-2700.57180775	Eh
Kinetic Energy	1347.71208038	Eh
Virial Ratio	2.00381955
Dispersion correction	-0.023263574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.20927	-11.38628	0.82299
y	-13.23384	11.44384	-1.79000
z	-3.05042	3.57218	0.52177
μ [Debye]			5.18032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85972737	Eh
Final Single Point Energy	-1352.88299095
CPCM Dielectric	-0.02615198	Eh
Nuclear Repulsion	2086.99615363	Eh
Dispersion correction	-0.023263574	Eh

Report data

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