bupirimate_CONF18_water

Title:	bupirimate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380709
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_CONF18_water
S	-2.120686	-0.485681	0.095256
O	-0.579767	-0.607364	0.653595
O	-2.053438	-0.124139	-1.298756
O	-2.883129	0.306734	1.025536
N	2.055907	2.413212	0.193127
N	-0.166677	1.618810	0.344793
N	-2.574636	-2.043272	0.226852
N	0.276347	3.850275	0.047110
C	2.136721	-1.337678	0.674241
C	2.176312	-2.083006	-0.661110
C	1.659051	0.077542	0.536291
C	2.627722	-3.528653	-0.509563
C	2.508260	1.177422	0.364723
C	0.315654	0.414611	0.498806
C	2.673288	-4.272133	-1.835170
C	0.731583	2.592467	0.189046
C	3.991633	0.995207	0.359866
C	-1.113833	4.172654	-0.196467
C	-1.900762	-2.994889	-0.655530
C	-2.775781	-2.557947	1.581169
C	-1.600266	3.824077	-1.593153
H	1.498524	-1.884010	1.372708
H	3.133185	-1.348600	1.120547
H	2.847124	-1.559510	-1.350124
H	1.185570	-2.056454	-1.126034
H	3.616095	-3.551423	-0.041027
H	1.953441	-4.047986	0.178562
H	3.358987	-3.792013	-2.535728
H	3.005609	-5.302716	-1.704841
H	1.689399	-4.301659	-2.307356
H	4.493621	1.932293	0.132745
H	4.299486	0.252740	-0.377423
H	4.346632	0.645583	1.331006
H	0.965041	4.538393	-0.209210
H	-1.731365	3.671132	0.547624
H	-1.222998	5.241836	-0.021005
H	-1.798758	-2.599102	-1.661064
H	-2.521540	-3.885483	-0.715400
H	-0.918736	-3.286208	-0.276572
H	-3.356942	-3.473308	1.499905
H	-1.834072	-2.790358	2.082165
H	-3.345064	-1.861446	2.188367
H	-2.638633	4.134929	-1.714601
H	-1.552040	2.750855	-1.774296
H	-1.010091	4.331092	-2.357240

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	1.441702
S1	N7	1.627722
S1	O2	1.643466
S1	O4	1.440369
O2	C14	1.367542
N5	C16	1.336407
N5	C13	1.327119
N6	C14	1.306315
N6	C16	1.333843
N7	C20	1.462711
N7	C19	1.462286
N8	C18	1.447708
N8	H34	1.006730
N8	C16	1.345164
C9	H23	1.091901
C9	C11	1.500015
C9	C10	1.529785
C9	H22	1.092534
C10	H25	1.094728
C10	C12	1.522049
C10	H24	1.094887
C11	C14	1.385545
C11	C13	1.400117
C12	H26	1.094041
C12	H27	1.094476
C12	C15	1.520550
C13	C17	1.494530
C15	H30	1.091728
C15	H28	1.091549
C15	H29	1.090653
C17	H33	1.091501
C17	H31	1.087063
C17	H32	1.090700
C18	H36	1.088969
C18	C21	1.519492
C18	H35	1.089285
C19	H37	1.085427
C19	H39	1.092177
C19	H38	1.087248
C20	H41	1.091709
C20	H42	1.085305
C20	H40	1.087308
C21	H44	1.089470
C21	H43	1.090681
C21	H45	1.090504

Solvation input


CPCM Dielectric	-0.03181772Eh
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	-1352.85584142	Eh
Nuclear Repulsion	2070.37893161	Eh
Electronic Energy	-3423.23477303	Eh
One Electron Energy	-5965.79391979	Eh
Two Electron Energy	2542.55914676	Eh
Potential Energy	-2700.58162053	Eh
Kinetic Energy	1347.72577911	Eh
Virial Ratio	2.00380646
Dispersion correction	-0.022859642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26694	-13.08589	1.18106
y	-16.98468	15.01354	-1.97114
z	-7.07381	7.38445	0.31064
μ [Debye]			5.89389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85584142	Eh
Final Single Point Energy	-1352.87870107
CPCM Dielectric	-0.03181772	Eh
Nuclear Repulsion	2070.37893161	Eh
Dispersion correction	-0.022859642	Eh

Report data

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