bupirimate_CONF49_water

Title:	bupirimate_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380688
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_CONF49_water
S	-1.864575	-1.074528	-1.035640
O	-0.436220	-1.103752	-0.223930
O	-1.898985	-2.391233	-1.622936
O	-1.895503	0.095003	-1.878095
N	1.948260	2.131329	0.172572
N	-0.167214	1.093864	0.350163
N	-3.037793	-0.985328	0.090146
N	0.133143	3.291574	0.953820
C	2.261613	-1.479795	-0.927561
C	2.438126	-2.524408	0.179338
C	1.709418	-0.168721	-0.444840
C	3.426385	-2.126748	1.267135
C	2.471809	0.995774	-0.268488
C	0.375639	-0.002588	-0.108771
C	3.529636	-3.176253	2.363624
C	0.645647	2.143089	0.469213
C	3.929023	1.019287	-0.601521
C	-1.289626	3.545460	1.041421
C	-3.094804	-2.102689	1.035245
C	-3.291647	0.311528	0.718181
C	-1.963938	3.758451	-0.303610
H	3.222293	-1.315082	-1.418165
H	1.606713	-1.891609	-1.699192
H	2.771293	-3.458116	-0.282912
H	1.468871	-2.744053	0.635931
H	4.413336	-1.965352	0.822548
H	3.128320	-1.171371	1.709465
H	4.240734	-2.881190	3.136169
H	2.564677	-3.335787	2.849079
H	3.858257	-4.137970	1.964523
H	4.353099	1.998201	-0.391510
H	4.095094	0.795008	-1.656396
H	4.482935	0.275582	-0.028026
H	0.732482	4.096946	0.872400
H	-1.764816	2.724448	1.576707
H	-1.414815	4.430359	1.663553
H	-3.033566	-3.057842	0.521078
H	-4.059834	-2.058687	1.534308
H	-2.310676	-2.045671	1.793165
H	-4.284482	0.262171	1.160428
H	-2.567786	0.540781	1.499558
H	-3.293822	1.109908	-0.017475
H	-1.864558	2.881462	-0.943526
H	-1.533705	4.612914	-0.827786
H	-3.028232	3.954109	-0.165366

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	1.441697
S1	O2	1.643145
S1	N7	1.628432
S1	O3	1.442156
O2	C14	1.372931
N5	C16	1.336015
N5	C13	1.325942
N6	C14	1.306720
N6	C16	1.332587
N7	C20	1.463115
N7	C19	1.464568
N8	C18	1.447896
N8	H34	1.007204
N8	C16	1.347784
C9	H22	1.091205
C9	C10	1.532188
C9	H23	1.092657
C9	C11	1.502283
C10	H24	1.093840
C10	H25	1.093698
C10	C12	1.522528
C11	C14	1.385463
C11	C13	1.402993
C12	H26	1.094431
C12	C15	1.521318
C12	H27	1.094186
C13	C17	1.494970
C15	H28	1.090664
C15	H30	1.091867
C15	H29	1.091908
C17	H33	1.090327
C17	H31	1.087298
C17	H32	1.091165
C18	H36	1.088929
C18	H35	1.089219
C18	C21	1.519595
C19	H37	1.086478
C19	H39	1.092040
C19	H38	1.087328
C20	H41	1.089533
C20	H40	1.087998
C20	H42	1.085636
C21	H44	1.090857
C21	H43	1.090174
C21	H45	1.090924

Solvation input


CPCM Dielectric	-0.02949694Eh
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	-1352.85228945	Eh
Nuclear Repulsion	2089.18944614	Eh
Electronic Energy	-3442.04173559	Eh
One Electron Energy	-6003.06148809	Eh
Two Electron Energy	2561.01975250	Eh
Potential Energy	-2700.56607708	Eh
Kinetic Energy	1347.71378764	Eh
Virial Ratio	2.00381275
Dispersion correction	-0.024202352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.85600	-10.89853	-0.04253
y	-1.40582	2.29953	0.89371
z	13.64621	-11.52549	2.12072
μ [Debye]			5.85054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85228945	Eh
Final Single Point Energy	-1352.8764918
CPCM Dielectric	-0.02949694	Eh
Nuclear Repulsion	2089.18944614	Eh
Dispersion correction	-0.024202352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License