bupirimate_CONF28_water

Title:	bupirimate_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380703
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_CONF28_water
S	-1.594792	-1.325844	-0.269798
O	-0.658664	-0.636257	0.886153
O	-1.499599	-2.734157	0.022549
O	-1.170830	-0.810104	-1.549821
N	1.883359	2.395695	0.043858
N	-0.300937	1.557522	0.386223
N	-3.116419	-0.831663	0.038204
N	0.060338	3.782317	-0.068616
C	2.107924	-1.317302	0.707974
C	2.238237	-2.089320	-0.610091
C	1.574343	0.072444	0.522588
C	2.501884	-3.577411	-0.413211
C	2.384012	1.187550	0.249488
C	0.226439	0.374354	0.565550
C	3.784300	-3.887672	0.344318
C	0.554964	2.541442	0.113349
C	3.869061	1.045727	0.174399
C	-1.341545	4.035393	-0.330547
C	-3.663374	-1.230857	1.335717
C	-3.454162	0.543020	-0.332677
C	-1.791226	3.614299	-1.719687
H	1.456134	-1.874612	1.384286
H	3.077909	-1.270244	1.206383
H	3.036397	-1.648098	-1.215336
H	1.322441	-1.969996	-1.192954
H	1.649506	-4.021534	0.110199
H	2.538045	-4.057585	-1.394299
H	4.650457	-3.429657	-0.137893
H	3.751806	-3.526654	1.373214
H	3.963896	-4.962566	0.387729
H	4.278596	0.713273	1.129980
H	4.334891	1.992884	-0.085198
H	4.160441	0.304141	-0.570536
H	0.718156	4.456271	-0.426307
H	-1.939972	3.533386	0.428385
H	-1.503940	5.103666	-0.194546
H	-4.743064	-1.113366	1.286958
H	-3.284585	-0.613106	2.152272
H	-3.456329	-2.275374	1.546968
H	-3.008105	1.278428	0.337457
H	-3.156709	0.753514	-1.354633
H	-4.536760	0.629160	-0.279268
H	-1.608502	2.553788	-1.892936
H	-1.266447	4.178842	-2.491392
H	-2.859951	3.794233	-1.842414

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	1.629242
S1	O4	1.443673
S1	O3	1.441483
S1	O2	1.639539
O2	C14	1.381133
N5	C16	1.338172
N5	C13	1.323840
N6	C14	1.307735
N6	C16	1.332338
N7	C19	1.463576
N7	C20	1.463344
N8	C18	1.448424
N8	H34	1.007413
N8	C16	1.348161
C9	H23	1.091557
C9	C11	1.500157
C9	H22	1.092164
C9	C10	1.533065
C10	C12	1.524036
C10	H25	1.092085
C10	H24	1.094558
C11	C14	1.381970
C11	C13	1.404852
C12	H27	1.092890
C12	H26	1.094418
C12	C15	1.521415
C13	C17	1.493694
C15	H28	1.092032
C15	H29	1.090879
C15	H30	1.090659
C17	H31	1.091503
C17	H32	1.086966
C17	H33	1.090770
C18	H36	1.089071
C18	C21	1.519619
C18	H35	1.089084
C19	H39	1.085592
C19	H37	1.087158
C19	H38	1.091723
C20	H41	1.084979
C20	H42	1.087332
C20	H40	1.090354
C21	H43	1.089994
C21	H45	1.090693
C21	H44	1.090702

Solvation input


CPCM Dielectric	-0.02899723Eh
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	-1352.85292167	Eh
Nuclear Repulsion	2090.92883221	Eh
Electronic Energy	-3443.78175387	Eh
One Electron Energy	-6006.89881716	Eh
Two Electron Energy	2563.11706328	Eh
Potential Energy	-2700.56748279	Eh
Kinetic Energy	1347.71456113	Eh
Virial Ratio	2.00381265
Dispersion correction	-0.024561494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76548	-8.52200	-0.75652
y	-1.47854	3.24627	1.76774
z	-1.07277	1.83158	0.75882
μ [Debye]			5.25422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85292167	Eh
Final Single Point Energy	-1352.87748316
CPCM Dielectric	-0.02899723	Eh
Nuclear Repulsion	2090.92883221	Eh
Dispersion correction	-0.024561494	Eh

Report data

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