bupirimate_CONF128_water

Title:	bupirimate_CONF128_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380722
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_CONF128_water
S	-1.885198	-1.145473	-0.969417
O	-0.246534	-1.035494	-0.864719
O	-2.004143	-2.492359	-1.470543
O	-2.408729	-0.046785	-1.737480
N	1.916953	2.309018	-0.199765
N	-0.168877	1.205305	-0.366416
N	-2.477597	-1.105551	0.540298
N	-0.035814	3.469297	0.027335
C	2.558342	-1.340622	-0.938702
C	2.989732	-2.080923	0.331629
C	1.857143	-0.037095	-0.681469
C	1.846652	-2.491423	1.249415
C	2.538780	1.163441	-0.446750
C	0.474976	0.097828	-0.624741
C	2.335185	-3.272834	2.459855
C	0.580646	2.292767	-0.174353
C	4.032555	1.212148	-0.487581
C	-1.462109	3.652538	0.163036
C	-2.737593	0.174727	1.192314
C	-2.021358	-2.149551	1.455308
C	-1.940137	3.662881	1.605550
H	3.444127	-1.157147	-1.550481
H	1.923503	-1.998148	-1.534601
H	3.696136	-1.464263	0.896092
H	3.544876	-2.974105	0.029385
H	1.308796	-1.602561	1.592424
H	1.124280	-3.094100	0.691462
H	2.843080	-4.191609	2.160511
H	3.040902	-2.686331	3.051386
H	1.510321	-3.552745	3.116342
H	4.409843	0.891449	-1.460188
H	4.477220	0.552014	0.257932
H	4.387543	2.222705	-0.301888
H	0.562149	4.250347	0.242213
H	-1.723815	4.597344	-0.314374
H	-1.965324	2.869327	-0.400091
H	-1.861358	0.542586	1.723432
H	-3.539640	0.013873	1.909974
H	-3.068499	0.920988	0.479253
H	-1.939504	-3.110160	0.956183
H	-1.065589	-1.897579	1.919012
H	-2.767576	-2.250006	2.240290
H	-1.685671	2.735212	2.118315
H	-3.023447	3.783729	1.643734
H	-1.493043	4.487169	2.162423

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	1.442005
S1	O2	1.645684
S1	O4	1.439139
S1	N7	1.622273
O2	C14	1.364766
N5	C16	1.336647
N5	C13	1.326656
N6	C14	1.306822
N6	C16	1.334633
N7	C19	1.460080
N7	C20	1.461278
N8	C18	1.444406
N8	H34	1.006862
N8	C16	1.343475
C9	H22	1.092040
C9	C11	1.502342
C9	C10	1.532281
C9	H23	1.091080
C10	C12	1.522325
C10	H24	1.094484
C10	H25	1.094217
C11	C14	1.389895
C11	C13	1.400360
C12	C15	1.521326
C12	H26	1.094084
C12	H27	1.093779
C13	C17	1.495127
C15	H29	1.091756
C15	H28	1.091655
C15	H30	1.090746
C17	H33	1.087071
C17	H31	1.091402
C17	H32	1.090547
C18	H35	1.090444
C18	H36	1.088006
C18	C21	1.519692
C19	H37	1.088666
C19	H38	1.088205
C19	H39	1.083910
C20	H40	1.085631
C20	H41	1.091790
C20	H42	1.087717
C21	H43	1.090069
C21	H44	1.090698
C21	H45	1.090620

Solvation input


CPCM Dielectric	-0.03199950Eh
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	-1352.85129601	Eh
Nuclear Repulsion	2105.11242508	Eh
Electronic Energy	-3457.96372109	Eh
One Electron Energy	-6034.52106000	Eh
Two Electron Energy	2576.55733891	Eh
Potential Energy	-2700.57367422	Eh
Kinetic Energy	1347.72237821	Eh
Virial Ratio	2.00380562
Dispersion correction	-0.025243126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42113	-10.66905	0.75207
y	-1.74831	2.71740	0.96909
z	21.19450	-18.49838	2.69611
μ [Debye]			7.52895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85129601	Eh
Final Single Point Energy	-1352.87653914
CPCM Dielectric	-0.0319995	Eh
Nuclear Repulsion	2105.11242508	Eh
Dispersion correction	-0.025243126	Eh

Report data

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