bupirimate_CONF132_octanol

Title:	bupirimate_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380773
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_CONF132_octanol
S	-1.815402	-1.159332	1.015277
O	-0.185673	-1.049407	0.782468
O	-2.281925	-0.016668	1.753547
O	-1.880436	-2.479949	1.587424
N	1.870680	2.267778	-0.227752
N	-0.181074	1.142840	0.108710
N	-2.502267	-1.196817	-0.448559
N	-0.107870	3.360364	-0.519840
C	2.621975	-1.295765	0.775889
C	3.028353	-2.131000	-0.443199
C	1.885373	-0.030422	0.440089
C	1.868837	-2.620679	-1.300469
C	2.529474	1.160309	0.084464
C	0.497802	0.072821	0.430803
C	2.336854	-3.493874	-2.455243
C	0.536162	2.224461	-0.202414
C	4.022538	1.251920	0.067350
C	-1.519226	3.616849	-0.351421
C	-2.945021	0.025347	-1.105042
C	-2.135361	-2.287754	-1.342467
C	-1.773469	4.760424	0.615637
H	2.020378	-1.913499	1.445121
H	3.523675	-1.048743	1.341146
H	3.598935	-2.993675	-0.084743
H	3.717519	-1.557115	-1.070978
H	1.162280	-3.179722	-0.680149
H	1.317231	-1.765033	-1.701656
H	3.032739	-2.956592	-3.103272
H	2.849196	-4.389038	-2.096526
H	1.500752	-3.821765	-3.075057
H	4.442028	1.030808	1.050706
H	4.337071	2.253282	-0.218165
H	4.464798	0.542325	-0.633180
H	0.487791	4.146998	-0.725297
H	-1.972266	3.842474	-1.320736
H	-1.988797	2.706898	0.014234
H	-3.305997	0.747894	-0.381215
H	-3.779133	-0.241094	-1.752854
H	-2.160163	0.479966	-1.709470
H	-2.970315	-2.461944	-2.019038
H	-1.251347	-2.050513	-1.938548
H	-1.961709	-3.209647	-0.794715
H	-2.844470	4.941303	0.714581
H	-1.314498	5.688621	0.269881
H	-1.376691	4.534467	1.606206

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	1.440698
S1	O2	1.649939
S1	O3	1.438182
S1	N7	1.617407
O2	C14	1.360221
N5	C13	1.325887
N5	C16	1.335461
N6	C14	1.307500
N6	C16	1.334590
N7	C19	1.456257
N7	C20	1.457338
N8	H34	1.007878
N8	C18	1.444325
N8	C16	1.343805
C9	H23	1.092519
C9	C11	1.502144
C9	C10	1.532624
C9	H22	1.091506
C10	C12	1.522884
C10	H25	1.094715
C10	H24	1.094652
C11	C13	1.399706
C11	C14	1.391438
C12	H26	1.093869
C12	C15	1.521516
C12	H27	1.094235
C13	C17	1.495970
C15	H28	1.092186
C15	H29	1.092012
C15	H30	1.091214
C17	H32	1.087739
C17	H33	1.090808
C17	H31	1.091719
C18	H35	1.093491
C18	H36	1.087295
C18	C21	1.519080
C19	H39	1.089960
C19	H38	1.089217
C19	H37	1.084575
C20	H42	1.086312
C20	H41	1.092280
C20	H40	1.088687
C21	H45	1.090741
C21	H43	1.090665
C21	H44	1.091674

Solvation input


CPCM Dielectric	-0.02576137Eh
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	-1352.85682725	Eh
Nuclear Repulsion	2089.54418381	Eh
Electronic Energy	-3442.40101106	Eh
One Electron Energy	-6003.49992715	Eh
Two Electron Energy	2561.09891609	Eh
Potential Energy	-2700.56689455	Eh
Kinetic Energy	1347.71006730	Eh
Virial Ratio	2.00381889
Dispersion correction	-0.024150973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61885	-10.24061	0.37824
y	-0.51605	1.32993	0.81387
z	-16.42317	14.03998	-2.38319
μ [Debye]			6.47288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85682725	Eh
Final Single Point Energy	-1352.88097822
CPCM Dielectric	-0.02576137	Eh
Nuclear Repulsion	2089.54418381	Eh
Dispersion correction	-0.024150973	Eh

Report data

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