bupirimate_CONF54_water

Title:	bupirimate_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380686
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_CONF54_water
S	-2.116459	-0.503371	0.098466
O	-0.487547	-0.692861	0.012977
O	-2.535466	0.282862	-1.034562
O	-2.458211	-0.103922	1.439772
N	2.062159	2.431978	0.025231
N	-0.107133	1.539133	0.333458
N	-2.564601	-2.054284	-0.125859
N	0.315638	3.770322	0.662495
C	2.166168	-1.285861	-0.669538
C	2.513172	-2.101588	0.578215
C	1.686429	0.095633	-0.336887
C	3.012467	-3.508508	0.268257
C	2.512808	1.223879	-0.290387
C	0.371443	0.368143	0.007970
C	1.960017	-4.409295	-0.362763
C	0.764288	2.550049	0.321269
C	3.967623	1.110697	-0.614217
C	-1.084214	4.093002	0.837207
C	-2.319012	-2.612798	-1.455451
C	-2.239822	-2.986214	0.954217
C	-1.878108	4.160459	-0.456639
H	3.046233	-1.226074	-1.313616
H	1.407213	-1.806137	-1.257190
H	1.635133	-2.165075	1.228488
H	3.276494	-1.565135	1.149349
H	3.887233	-3.448619	-0.386549
H	3.361533	-3.966442	1.197131
H	1.644805	-4.054592	-1.345125
H	2.337493	-5.424116	-0.494049
H	1.067637	-4.471211	0.264604
H	4.455580	0.354496	0.002163
H	4.472420	2.060350	-0.455866
H	4.115803	0.816884	-1.654895
H	0.960526	4.531144	0.527618
H	-1.536920	3.366737	1.511688
H	-1.121424	5.055138	1.346068
H	-1.270062	-2.875859	-1.609918
H	-2.636525	-1.928663	-2.235806
H	-2.916524	-3.516384	-1.547761
H	-1.187016	-3.278899	0.949731
H	-2.492296	-2.570377	1.924360
H	-2.844287	-3.878610	0.811294
H	-2.906878	4.456140	-0.246588
H	-1.906411	3.191809	-0.954497
H	-1.455378	4.892467	-1.145581

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	1.440644
S1	O2	1.642123
S1	N7	1.629872
S1	O3	1.441347
O2	C14	1.365144
N5	C13	1.327480
N5	C16	1.336431
N6	C14	1.306214
N6	C16	1.334719
N7	C19	1.462897
N7	C20	1.463058
N8	C18	1.447146
N8	H34	1.006440
N8	C16	1.344168
C9	C11	1.499777
C9	H22	1.092211
C9	H23	1.091803
C9	C10	1.530591
C10	C12	1.524727
C10	H24	1.094458
C10	H25	1.093909
C11	C14	1.386498
C11	C13	1.399287
C12	H27	1.092867
C12	C15	1.522253
C12	H26	1.094337
C13	C17	1.494712
C15	H30	1.092596
C15	H29	1.090681
C15	H28	1.090967
C17	H32	1.087077
C17	H33	1.091464
C17	H31	1.090810
C18	H36	1.089050
C18	H35	1.089646
C18	C21	1.519492
C19	H37	1.092409
C19	H38	1.085269
C19	H39	1.087203
C20	H40	1.092742
C20	H41	1.085284
C20	H42	1.087279
C21	H44	1.089471
C21	H45	1.090494
C21	H43	1.090833

Solvation input


CPCM Dielectric	-0.03131843Eh
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	-1352.85449093	Eh
Nuclear Repulsion	2074.43795812	Eh
Electronic Energy	-3427.29244904	Eh
One Electron Energy	-5973.87410685	Eh
Two Electron Energy	2546.58165781	Eh
Potential Energy	-2700.57439193	Eh
Kinetic Energy	1347.71990101	Eh
Virial Ratio	2.00380983
Dispersion correction	-0.023107541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17487	-11.95601	1.21886
y	-16.19442	14.31085	-1.88357
z	-3.77982	3.17937	-0.60045
μ [Debye]			5.90333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85449093	Eh
Final Single Point Energy	-1352.87759847
CPCM Dielectric	-0.03131843	Eh
Nuclear Repulsion	2074.43795812	Eh
Dispersion correction	-0.023107541	Eh

Report data

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