bupirimate_CONF100_water

Title:	bupirimate_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380725
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_CONF100_water
S	-1.573175	-1.451434	0.331880
O	-0.299739	-1.011839	-0.611574
O	-1.356973	-0.954638	1.667576
O	-1.615878	-2.870242	0.076603
N	1.900167	2.348298	-0.208394
N	-0.154532	1.195682	-0.011739
N	-2.915430	-0.792480	-0.298784
N	0.074938	3.385372	0.680998
C	2.503842	-1.273801	-1.076247
C	3.320409	-1.862640	0.082065
C	1.810614	0.009390	-0.713644
C	2.488790	-2.353634	1.262995
C	2.486126	1.237305	-0.627956
C	0.460281	0.110477	-0.410863
C	1.738302	-3.646463	0.980097
C	0.609977	2.279295	0.136453
C	3.926988	1.353698	-1.006983
C	-1.322421	3.564397	0.997505
C	-3.229673	-1.145951	-1.681620
C	-3.305994	0.563527	0.070034
C	-2.149239	4.096621	-0.160431
H	3.173473	-1.099311	-1.921590
H	1.782449	-2.011059	-1.429203
H	4.037646	-1.116336	0.432142
H	3.919263	-2.692807	-0.304612
H	3.152775	-2.511472	2.116600
H	1.788689	-1.573474	1.577307
H	1.082738	-3.563399	0.113915
H	2.435339	-4.463738	0.785513
H	1.117800	-3.938765	1.827962
H	4.569155	0.901467	-0.249335
H	4.211850	2.398901	-1.099916
H	4.142505	0.849875	-1.948964
H	0.657985	4.206088	0.661573
H	-1.723028	2.616096	1.349416
H	-1.381519	4.255210	1.838507
H	-4.293318	-0.976370	-1.832464
H	-3.034502	-2.195748	-1.878168
H	-2.675863	-0.535420	-2.397119
H	-3.116519	0.752663	1.120932
H	-2.800207	1.314732	-0.533650
H	-4.378792	0.641865	-0.094590
H	-1.798521	5.081261	-0.472240
H	-3.195007	4.193294	0.133893
H	-2.101905	3.434084	-1.025285

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	1.622839
S1	O4	1.442223
S1	O3	1.441400
S1	O2	1.644685
O2	C14	1.370222
N5	C13	1.324268
N5	C16	1.337263
N6	C14	1.309567
N6	C16	1.334411
N7	C20	1.458534
N7	C19	1.461481
N8	C18	1.443897
N8	H34	1.006924
N8	C16	1.343950
C9	C10	1.534666
C9	H23	1.090200
C9	C11	1.502872
C9	H22	1.092455
C10	H24	1.092681
C10	H25	1.094222
C10	C12	1.525536
C11	C14	1.387550
C11	C13	1.404078
C12	H27	1.094341
C12	H26	1.092900
C12	C15	1.521404
C13	C17	1.494420
C15	H29	1.091633
C15	H30	1.090568
C15	H28	1.089465
C17	H32	1.087305
C17	H33	1.089777
C17	H31	1.091294
C18	H36	1.089954
C18	H35	1.087935
C18	C21	1.519114
C19	H38	1.085724
C19	H37	1.087590
C19	H39	1.091509
C20	H40	1.084463
C20	H42	1.088179
C20	H41	1.088377
C21	H44	1.090689
C21	H45	1.090490
C21	H43	1.090754

Solvation input


CPCM Dielectric	-0.03088397Eh
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	-1352.85081730	Eh
Nuclear Repulsion	2113.30117046	Eh
Electronic Energy	-3466.15198776	Eh
One Electron Energy	-6051.61433306	Eh
Two Electron Energy	2585.46234530	Eh
Potential Energy	-2700.56116761	Eh
Kinetic Energy	1347.71035031	Eh
Virial Ratio	2.00381422
Dispersion correction	-0.025473820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24433	-5.75330	-0.50898
y	3.63668	-1.41178	2.22491
z	-3.16203	1.69628	-1.46575
μ [Debye]			6.89465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8508173	Eh
Final Single Point Energy	-1352.87629112
CPCM Dielectric	-0.03088397	Eh
Nuclear Repulsion	2113.30117046	Eh
Dispersion correction	-0.025473820	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License