bupirimate_CONF77_water

Title:	bupirimate_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380681
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_CONF77_water
S	-1.642715	-1.474849	0.016176
O	-0.572838	-0.681501	-0.938500
O	-1.048000	-1.622337	1.324188
O	-1.927374	-2.625502	-0.804380
N	1.713161	2.373395	0.398933
N	-0.394520	1.444278	-0.130495
N	-2.985450	-0.576661	0.147793
N	-0.197411	3.603467	0.661994
C	2.247086	-1.180713	-0.747152
C	2.472392	-2.105949	0.450613
C	1.585268	0.115284	-0.381514
C	3.199358	-3.386944	0.066879
C	2.303214	1.236263	0.068886
C	0.220978	0.328931	-0.438785
C	3.408053	-4.318893	1.250239
C	0.381803	2.443087	0.287688
C	3.792497	1.193278	0.173889
C	-1.528464	3.999941	0.250335
C	-3.152119	0.317687	1.289138
C	-3.575993	-0.090420	-1.095468
C	-1.604170	4.477333	-1.189618
H	3.208136	-0.971762	-1.223747
H	1.655794	-1.707173	-1.498316
H	1.509324	-2.352036	0.904623
H	3.044436	-1.581189	1.222311
H	2.633248	-3.905867	-0.712441
H	4.167263	-3.135386	-0.376976
H	2.455917	-4.619209	1.691672
H	3.933673	-5.227960	0.955651
H	3.996442	-3.839356	2.034768
H	4.129915	0.354099	0.782456
H	4.173913	2.111289	0.613427
H	4.247294	1.073608	-0.811402
H	0.454306	4.356738	0.818130
H	-2.212145	3.168980	0.407919
H	-1.849766	4.794249	0.922624
H	-2.627745	1.261360	1.154866
H	-2.824251	-0.153403	2.209700
H	-4.217644	0.516155	1.382494
H	-3.478272	-0.819458	-1.895211
H	-4.638398	0.067019	-0.924369
H	-3.127467	0.852601	-1.411172
H	-1.311654	3.692222	-1.887473
H	-0.953436	5.337221	-1.353277
H	-2.623152	4.778963	-1.434649

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	1.620803
S1	O3	1.444415
S1	O2	1.638732
S1	O4	1.441647
O2	C14	1.378707
N5	C16	1.337814
N5	C13	1.322937
N6	C14	1.310679
N6	C16	1.332356
N7	C19	1.459557
N7	C20	1.459750
N8	C18	1.448571
N8	C16	1.349843
N8	H34	1.008231
C9	H22	1.092895
C9	C11	1.500434
C9	H23	1.091345
C9	C10	1.530185
C10	H24	1.092787
C10	C12	1.522064
C10	H25	1.094589
C11	C14	1.382104
C11	C13	1.405312
C12	H26	1.094121
C12	H27	1.094134
C12	C15	1.520665
C13	C17	1.493599
C15	H30	1.091624
C15	H29	1.090624
C15	H28	1.091612
C17	H33	1.091769
C17	H31	1.090150
C17	H32	1.086930
C18	H36	1.089097
C18	H35	1.087542
C18	C21	1.518914
C19	H39	1.087864
C19	H38	1.084831
C19	H37	1.087895
C20	H42	1.090932
C20	H40	1.086570
C20	H41	1.087551
C21	H43	1.090397
C21	H45	1.090571
C21	H44	1.090709

Solvation input


CPCM Dielectric	-0.03010574Eh
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	-1352.85297817	Eh
Nuclear Repulsion	2074.06470434	Eh
Electronic Energy	-3426.91768252	Eh
One Electron Energy	-5972.87579763	Eh
Two Electron Energy	2545.95811512	Eh
Potential Energy	-2700.57087805	Eh
Kinetic Energy	1347.71789988	Eh
Virial Ratio	2.00381020
Dispersion correction	-0.023464340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.74213	-10.11925	-0.37711
y	3.08263	-0.35420	2.72843
z	0.73755	-1.05772	-0.32016
μ [Debye]			7.04819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85297817	Eh
Final Single Point Energy	-1352.87644251
CPCM Dielectric	-0.03010574	Eh
Nuclear Repulsion	2074.06470434	Eh
Dispersion correction	-0.023464340	Eh

Report data

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