bupirimate_CONF4_octanol

Title:	bupirimate_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380746
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_CONF4_octanol
S	-1.669224	-1.407005	0.004138
O	-0.482704	-0.858985	1.007146
O	-1.653248	-2.821689	0.280094
O	-1.406568	-0.910027	-1.322122
N	1.913135	2.265610	0.127016
N	-0.236450	1.296082	0.282608
N	-3.065554	-0.799724	0.560633
N	0.047029	3.463191	-0.433077
C	2.286884	-1.327861	1.256439
C	2.239140	-2.423573	0.185876
C	1.700530	-0.010476	0.831199
C	2.931387	-2.061756	-1.120526
C	2.461050	1.132603	0.540199
C	0.337048	0.187766	0.674106
C	2.853488	-3.182911	-2.145509
C	0.584544	2.307475	-0.003420
C	3.951043	1.131245	0.675651
C	-1.336309	3.619767	-0.821848
C	-3.495942	-1.233554	1.886599
C	-3.420874	0.577515	0.239503
C	-1.668468	3.007875	-2.173699
H	1.773546	-1.690231	2.150575
H	3.324858	-1.178250	1.558311
H	1.202106	-2.701397	-0.018828
H	2.705247	-3.320380	0.605464
H	2.479698	-1.158583	-1.541725
H	3.980768	-1.818098	-0.925491
H	3.329309	-4.094897	-1.778776
H	1.816734	-3.428554	-2.385621
H	3.348012	-2.908015	-3.078447
H	4.409870	0.359907	0.055798
H	4.256686	0.936165	1.705164
H	4.357569	2.094950	0.377431
H	0.704234	4.162815	-0.736945
H	-1.974352	3.194129	-0.047479
H	-1.541629	4.690003	-0.838336
H	-2.985570	-0.689436	2.684714
H	-3.343516	-2.300039	2.023024
H	-4.563995	-1.040814	1.964925
H	-3.131191	0.830927	-0.774786
H	-4.504597	0.655013	0.308006
H	-2.970348	1.289628	0.931467
H	-1.077111	3.465048	-2.968678
H	-2.721650	3.165045	-2.412339
H	-1.478557	1.934348	-2.185129

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	N7	1.621177
S1	O4	1.440466
S1	O3	1.441436
S1	O2	1.647477
O2	C14	1.370619
N5	C16	1.335635
N5	C13	1.324627
N6	C14	1.307874
N6	C16	1.333701
N7	C19	1.460010
N7	C20	1.458137
N8	C18	1.445435
N8	H34	1.006841
N8	C16	1.345068
C9	H23	1.091284
C9	C10	1.532635
C9	H22	1.092844
C9	C11	1.503377
C10	H25	1.094337
C10	H24	1.092945
C10	C12	1.522105
C11	C14	1.386745
C11	C13	1.403460
C12	H27	1.094810
C12	C15	1.521068
C12	H26	1.094145
C13	C17	1.496138
C15	H29	1.092178
C15	H30	1.091098
C15	H28	1.092070
C17	H33	1.087624
C17	H32	1.091499
C17	H31	1.090735
C18	H35	1.089915
C18	H36	1.089878
C18	C21	1.520606
C19	H38	1.085926
C19	H39	1.088127
C19	H37	1.092489
C20	H40	1.084858
C20	H41	1.088648
C20	H42	1.090364
C21	H44	1.091258
C21	H43	1.091193
C21	H45	1.090255

Solvation input


CPCM Dielectric	-0.02463207Eh
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	-1352.85738352	Eh
Nuclear Repulsion	2107.37708897	Eh
Electronic Energy	-3460.23447249	Eh
One Electron Energy	-6039.73657414	Eh
Two Electron Energy	2579.50210165	Eh
Potential Energy	-2700.56626214	Eh
Kinetic Energy	1347.70887862	Eh
Virial Ratio	2.00382019
Dispersion correction	-0.024873900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52230	-8.11086	-0.58857
y	1.15553	0.69412	1.84964
z	-5.14024	6.17231	1.03207
μ [Debye]			5.58777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85738352	Eh
Final Single Point Energy	-1352.88225742
CPCM Dielectric	-0.02463207	Eh
Nuclear Repulsion	2107.37708897	Eh
Dispersion correction	-0.024873900	Eh

Report data

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