bupirimate_CONF40_water

Title:	bupirimate_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380693
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_CONF40_water
S	-2.192973	-0.441629	0.017367
O	-0.576710	-0.667808	-0.184364
O	-2.655811	0.431747	-1.031310
O	-2.437915	-0.127962	1.402027
N	2.057509	2.377981	0.058856
N	-0.134107	1.521453	0.299651
N	-2.703928	-1.957788	-0.282022
N	0.344414	3.707611	0.799251
C	2.076416	-1.287895	-0.876250
C	2.370455	-2.203150	0.313794
C	1.624427	0.080449	-0.460181
C	2.838754	-3.587988	-0.110880
C	2.477785	1.182856	-0.338132
C	0.313948	0.363393	-0.105043
C	3.089222	-4.508784	1.073126
C	0.763179	2.506830	0.365040
C	3.930517	1.054921	-0.666315
C	-1.045647	4.042692	1.021517
C	-2.577532	-2.430904	-1.660102
C	-2.352712	-2.974340	0.709179
C	-1.853584	4.245693	-0.249074
H	2.971221	-1.206062	-1.496617
H	1.321006	-1.756574	-1.512031
H	1.471746	-2.297059	0.931372
H	3.130095	-1.738714	0.951102
H	2.090010	-4.036558	-0.771002
H	3.752387	-3.495664	-0.705591
H	3.431186	-5.493099	0.751022
H	3.849540	-4.099379	1.740882
H	2.180627	-4.653039	1.660704
H	4.397305	0.249456	-0.097607
H	4.457391	1.980142	-0.447116
H	4.074989	0.823009	-1.722979
H	1.007889	4.460989	0.728927
H	-1.505774	3.266304	1.631952
H	-1.056458	4.954160	1.617455
H	-1.558116	-2.739054	-1.901826
H	-2.902532	-1.675452	-2.368301
H	-3.233121	-3.290842	-1.773894
H	-2.519701	-2.615816	1.719845
H	-3.008216	-3.827452	0.551151
H	-1.318367	-3.311240	0.610655
H	-1.896085	3.332824	-0.842186
H	-1.433210	5.040816	-0.865577
H	-2.877462	4.525521	0.002555

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	1.440717
S1	O2	1.644433
S1	N7	1.627712
S1	O3	1.441086
O2	C14	1.364895
N5	C13	1.327613
N5	C16	1.336279
N6	C14	1.305999
N6	C16	1.334303
N7	C19	1.462504
N7	C20	1.462604
N8	H34	1.006341
N8	C16	1.343793
N8	C18	1.447049
C9	C11	1.499924
C9	H22	1.091892
C9	C10	1.529822
C9	H23	1.092942
C10	C12	1.522310
C10	H24	1.094486
C10	H25	1.094950
C11	C13	1.399435
C11	C14	1.386916
C12	H27	1.094043
C12	H26	1.094346
C12	C15	1.520681
C13	C17	1.494825
C15	H28	1.090672
C15	H29	1.091602
C15	H30	1.091605
C17	H32	1.087050
C17	H33	1.091418
C17	H31	1.090914
C18	H36	1.089051
C18	H35	1.089553
C18	C21	1.519333
C19	H37	1.092060
C19	H38	1.085301
C19	H39	1.087308
C20	H42	1.092281
C20	H40	1.085297
C20	H41	1.087409
C21	H45	1.090847
C21	H44	1.090418
C21	H43	1.089458

Solvation input


CPCM Dielectric	-0.03150339Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85557912	Eh
Nuclear Repulsion	2058.99908626	Eh
Electronic Energy	-3411.85466538	Eh
One Electron Energy	-5943.05785355	Eh
Two Electron Energy	2531.20318817	Eh
Potential Energy	-2700.57917301	Eh
Kinetic Energy	1347.72359390	Eh
Virial Ratio	2.00380789
Dispersion correction	-0.022088309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.75659	-13.68128	1.07531
y	-16.41681	14.54710	-1.86971
z	-1.66989	0.91268	-0.75721
μ [Debye]			5.81037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85557912	Eh
Final Single Point Energy	-1352.87766743
CPCM Dielectric	-0.03150339	Eh
Nuclear Repulsion	2058.99908626	Eh
Dispersion correction	-0.022088309	Eh

Report data

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