bupirimate_CONF71_water

Title:	bupirimate_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380683
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_CONF71_water
S	-1.628556	-1.240077	0.658260
O	-0.368472	-0.957221	-0.355465
O	-1.535634	-0.307232	1.754374
O	-1.530236	-2.658931	0.893434
N	1.880528	2.394464	-0.133286
N	-0.195869	1.318013	-0.479794
N	-2.985568	-0.957404	-0.196414
N	-0.002886	3.605861	-0.622308
C	2.358822	-1.324774	0.325820
C	2.803820	-2.009337	-0.968977
C	1.736329	0.016972	0.079617
C	3.442947	-3.376141	-0.748061
C	2.455904	1.222170	0.087438
C	0.399699	0.179717	-0.234545
C	2.486967	-4.414324	-0.177231
C	0.568578	2.405972	-0.393123
C	3.922651	1.230781	0.371572
C	-1.436540	3.808485	-0.593146
C	-3.187782	-1.808922	-1.369038
C	-3.377886	0.433717	-0.416131
C	-2.040320	3.728191	0.799185
H	1.654629	-1.964320	0.860770
H	3.220712	-1.214868	0.987820
H	3.513068	-1.358773	-1.488546
H	1.942988	-2.115943	-1.635904
H	3.831758	-3.736286	-1.703847
H	4.310039	-3.271160	-0.088831
H	2.157081	-4.161755	0.831274
H	1.594617	-4.510619	-0.799134
H	2.957777	-5.396719	-0.124213
H	4.329680	2.232620	0.260703
H	4.463061	0.562627	-0.300198
H	4.125733	0.891011	1.388768
H	0.571315	4.400848	-0.391610
H	-1.627990	4.789890	-1.024660
H	-1.910828	3.083759	-1.253351
H	-2.549347	-1.520963	-2.206581
H	-4.225261	-1.700998	-1.675674
H	-3.023115	-2.855002	-1.130476
H	-3.285154	1.013663	0.495741
H	-2.800427	0.907399	-1.209321
H	-4.427846	0.427062	-0.699821
H	-1.635043	4.504949	1.448930
H	-1.844836	2.761442	1.263543
H	-3.121393	3.864768	0.751029

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	1.442325
S1	N7	1.628451
S1	O2	1.641785
S1	O4	1.441569
O2	C14	1.377438
N5	C13	1.324405
N5	C16	1.337483
N6	C14	1.307886
N6	C16	1.332496
N7	C20	1.461987
N7	C19	1.463223
N8	C18	1.448196
N8	H34	1.007439
N8	C16	1.348640
C9	H23	1.092327
C9	C11	1.499465
C9	H22	1.091365
C9	C10	1.530735
C10	C12	1.524939
C10	H24	1.093718
C10	H25	1.094161
C11	C14	1.382665
C11	C13	1.403692
C12	C15	1.522356
C12	H27	1.094282
C12	H26	1.092889
C13	C17	1.494039
C15	H30	1.090675
C15	H28	1.090733
C15	H29	1.091936
C17	H33	1.091501
C17	H31	1.087035
C17	H32	1.090756
C18	H35	1.089042
C18	H36	1.089058
C18	C21	1.519731
C19	H37	1.091787
C19	H39	1.085500
C19	H38	1.087215
C20	H41	1.089488
C20	H42	1.087631
C20	H40	1.084641
C21	H44	1.090159
C21	H45	1.090730
C21	H43	1.090766

Solvation input


CPCM Dielectric	-0.02956586Eh
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	-1352.85295934	Eh
Nuclear Repulsion	2084.26622852	Eh
Electronic Energy	-3437.11918786	Eh
One Electron Energy	-5993.42752124	Eh
Two Electron Energy	2556.30833338	Eh
Potential Energy	-2700.57319108	Eh
Kinetic Energy	1347.72023173	Eh
Virial Ratio	2.00380845
Dispersion correction	-0.023942685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37590	-7.74918	-0.37328
y	-2.89265	4.24915	1.35650
z	-6.35957	4.72241	-1.63716
μ [Debye]			5.48683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85295934	Eh
Final Single Point Energy	-1352.87690203
CPCM Dielectric	-0.02956586	Eh
Nuclear Repulsion	2084.26622852	Eh
Dispersion correction	-0.023942685	Eh

Report data

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