bupirimate_CONF105_water

Title:	bupirimate_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380724
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_CONF105_water
S	-1.617021	-1.245743	1.144799
O	-0.048813	-1.079104	0.678928
O	-1.945016	-0.254718	2.136255
O	-1.615303	-2.643875	1.499577
N	1.927083	2.369357	-0.016740
N	-0.087510	1.199744	0.394576
N	-2.547639	-1.054266	-0.169261
N	-0.042673	3.497899	0.222611
C	2.731784	-1.312458	0.228788
C	2.965266	-1.897365	-1.170266
C	1.975986	-0.013378	0.226096
C	1.717501	-2.385563	-1.898971
C	2.594292	1.223262	-0.000495
C	0.605079	0.090908	0.427275
C	1.098901	-3.638674	-1.296533
C	0.607433	2.320578	0.186990
C	4.072064	1.310793	-0.208975
C	-1.479312	3.647217	0.264025
C	-2.281618	-1.946787	-1.294976
C	-2.984752	0.278819	-0.571369
C	-2.121110	3.717959	-1.111775
H	2.227606	-2.045539	0.859890
H	3.705610	-1.153172	0.696715
H	3.670913	-2.728744	-1.079631
H	3.465007	-1.147130	-1.788680
H	0.974949	-1.583411	-1.949290
H	1.989774	-2.595092	-2.936649
H	0.237993	-3.971207	-1.878362
H	1.818422	-4.460003	-1.284831
H	0.758064	-3.486367	-0.272738
H	4.374589	2.341044	-0.378311
H	4.396160	0.715040	-1.062790
H	4.612535	0.935597	0.661882
H	0.497724	4.302608	-0.051209
H	-1.895262	2.824236	0.841319
H	-1.702130	4.558787	0.819039
H	-3.181855	-1.988153	-1.904046
H	-2.065769	-2.956596	-0.960873
H	-1.462409	-1.582347	-1.917897
H	-2.272536	0.747450	-1.247455
H	-3.936627	0.166296	-1.086730
H	-3.142791	0.918484	0.289221
H	-1.875234	2.842016	-1.712221
H	-1.785127	4.600757	-1.657033
H	-3.206922	3.772963	-1.022914

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	O2	1.644409
S1	O4	1.442444
S1	O3	1.439686
S1	N7	1.621563
O2	C14	1.363757
N5	C13	1.326260
N5	C16	1.336174
N6	C16	1.335031
N6	C14	1.307771
N7	C20	1.459409
N7	C19	1.461025
N8	C18	1.444971
N8	C16	1.345359
N8	H34	1.007255
C9	C10	1.534269
C9	H23	1.092092
C9	H22	1.090822
C9	C11	1.502946
C10	H25	1.093174
C10	H24	1.094232
C10	C12	1.525210
C11	C13	1.401044
C11	C14	1.389509
C12	H27	1.093074
C12	H26	1.094241
C12	C15	1.521803
C13	C17	1.494970
C15	H28	1.090993
C15	H29	1.091984
C15	H30	1.089736
C17	H31	1.087020
C17	H32	1.090394
C17	H33	1.091454
C18	H36	1.090251
C18	H35	1.087925
C18	C21	1.519781
C19	H39	1.091765
C19	H38	1.085325
C19	H37	1.087706
C20	H40	1.088099
C20	H41	1.088267
C20	H42	1.083865
C21	H43	1.090076
C21	H45	1.090830
C21	H44	1.090653

Solvation input


CPCM Dielectric	-0.03183151Eh
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	-1352.85057708	Eh
Nuclear Repulsion	2121.19112061	Eh
Electronic Energy	-3474.04169769	Eh
One Electron Energy	-6066.70073846	Eh
Two Electron Energy	2592.65904077	Eh
Potential Energy	-2700.57056991	Eh
Kinetic Energy	1347.71999282	Eh
Virial Ratio	2.00380686
Dispersion correction	-0.026400672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78890	-5.63198	0.15692
y	-0.64695	1.94093	1.29398
z	-19.95573	17.19097	-2.76477
μ [Debye]			7.76932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85057708	Eh
Final Single Point Energy	-1352.87697776
CPCM Dielectric	-0.03183151	Eh
Nuclear Repulsion	2121.19112061	Eh
Dispersion correction	-0.026400672	Eh

Report data

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