bupirimate_CONF189_octanol

Title:	bupirimate_CONF189_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380761
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_CONF189_octanol
S	-1.805420	-1.311025	0.322582
O	-0.313439	-1.052762	-0.289834
O	-1.862775	-0.806287	1.669511
O	-1.935612	-2.724320	0.064516
N	1.777961	2.382190	-0.000199
N	-0.272078	1.205967	0.145910
N	-2.776921	-0.445762	-0.639316
N	-0.145046	3.460172	0.588221
C	2.421758	-1.256875	-0.785507
C	2.790036	-2.067142	0.459201
C	1.736577	0.037018	-0.456094
C	3.489033	-3.377442	0.123738
C	2.401941	1.261192	-0.334994
C	0.377096	0.119369	-0.180975
C	3.840980	-4.189772	1.360433
C	0.464560	2.317037	0.231115
C	3.874003	1.363881	-0.579087
C	-1.569470	3.616384	0.760776
C	-3.748028	0.454234	-0.030857
C	-3.118082	-1.021289	-1.931961
C	-2.332891	3.759803	-0.546479
H	3.326468	-1.056021	-1.363538
H	1.789591	-1.864607	-1.437515
H	1.885685	-2.275140	1.039151
H	3.434293	-1.463698	1.107280
H	2.847254	-3.972619	-0.533356
H	4.398454	-3.168565	-0.448367
H	4.336448	-5.125637	1.097239
H	4.512799	-3.638964	2.022045
H	2.948862	-4.443223	1.936865
H	4.222556	2.373492	-0.373424
H	4.120651	1.123275	-1.614975
H	4.434492	0.671862	0.051471
H	0.426842	4.287958	0.559657
H	-1.952496	2.771973	1.334338
H	-1.720367	4.502725	1.377001
H	-4.599694	-0.078742	0.397637
H	-4.115335	1.114637	-0.812710
H	-3.284465	1.068048	0.734016
H	-3.425140	-0.209525	-2.588479
H	-2.255176	-1.496743	-2.393985
H	-3.931057	-1.747296	-1.868014
H	-1.987131	4.628290	-1.109245
H	-3.398347	3.892471	-0.352376
H	-2.212225	2.877844	-1.175466

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	O2	1.633328
S1	O4	1.442550
S1	O3	1.439537
S1	N7	1.617944
O2	C14	1.364764
N5	C13	1.325924
N5	C16	1.335205
N6	C14	1.307278
N6	C16	1.335804
N7	C20	1.455525
N7	C19	1.457142
N8	C18	1.443316
N8	H34	1.006529
N8	C16	1.343838
C9	C11	1.500715
C9	H22	1.092228
C9	H23	1.092743
C9	C10	1.530183
C10	H24	1.094283
C10	C12	1.522504
C10	H25	1.095088
C11	C14	1.389482
C11	C13	1.398562
C12	H26	1.094481
C12	H27	1.094523
C12	C15	1.520908
C13	C17	1.495691
C15	H29	1.091998
C15	H28	1.091148
C15	H30	1.091964
C17	H31	1.087704
C17	H32	1.091692
C17	H33	1.091165
C18	H36	1.090002
C18	H35	1.090281
C18	C21	1.520624
C19	H39	1.084753
C19	H37	1.092248
C19	H38	1.087355
C20	H41	1.088177
C20	H40	1.088238
C20	H42	1.091835
C21	H43	1.091112
C21	H45	1.089971
C21	H44	1.091088

Solvation input


CPCM Dielectric	-0.02684046Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85788439	Eh
Nuclear Repulsion	2065.93242326	Eh
Electronic Energy	-3418.79030765	Eh
One Electron Energy	-5956.64867398	Eh
Two Electron Energy	2537.85836633	Eh
Potential Energy	-2700.58261260	Eh
Kinetic Energy	1347.72472821	Eh
Virial Ratio	2.00380876
Dispersion correction	-0.022946850	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.60634	-10.10674	-0.50039
y	-0.29692	2.14595	1.84903
z	-4.65484	3.03944	-1.61540
μ [Debye]			6.36913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85788439	Eh
Final Single Point Energy	-1352.88083124
CPCM Dielectric	-0.02684046	Eh
Nuclear Repulsion	2065.93242326	Eh
Dispersion correction	-0.022946850	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License