bupirimate_CONF41_octanol

Title:	bupirimate_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380744
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_CONF41_octanol
S	-2.187516	-0.415453	-0.049625
O	-0.565261	-0.692973	-0.186609
O	-2.573746	0.454539	-1.129829
O	-2.467528	-0.083970	1.322537
N	2.072359	2.349406	0.057278
N	-0.119277	1.493835	0.281347
N	-2.732457	-1.912673	-0.352458
N	0.350225	3.681363	0.769994
C	2.110354	-1.320417	-0.850931
C	2.471736	-2.198942	0.348849
C	1.645829	0.048543	-0.451313
C	2.980106	-3.574265	-0.061026
C	2.496048	1.154548	-0.333275
C	0.329836	0.331076	-0.109368
C	3.341228	-4.447792	1.130362
C	0.776884	2.478748	0.354024
C	3.950802	1.039266	-0.661946
C	-1.032590	4.001661	1.044303
C	-2.638402	-2.409057	-1.720119
C	-2.546849	-2.929476	0.675867
C	-1.874769	4.225529	-0.201206
H	2.978253	-1.236630	-1.509197
H	1.341456	-1.820875	-1.444588
H	1.594929	-2.309196	0.994857
H	3.232035	-1.693751	0.953881
H	2.219513	-4.076651	-0.667055
H	3.855453	-3.458564	-0.707776
H	2.479077	-4.612410	1.779948
H	3.704133	-5.426952	0.814021
H	4.124797	-3.988668	1.736561
H	4.430177	0.239880	-0.095049
H	4.464313	1.972323	-0.440842
H	4.098770	0.813558	-1.719928
H	1.022509	4.429312	0.733357
H	-1.470995	3.206399	1.648203
H	-1.031086	4.900543	1.660521
H	-2.868807	-1.628618	-2.439281
H	-3.381053	-3.195637	-1.841014
H	-1.653367	-2.824775	-1.944926
H	-3.283651	-3.712487	0.505533
H	-1.550977	-3.378051	0.642671
H	-2.723413	-2.523906	1.667555
H	-2.894315	4.495917	0.078578
H	-1.928080	3.322439	-0.809057
H	-1.471271	5.033166	-0.813692

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	1.439137
S1	O2	1.651512
S1	N7	1.621831
S1	O3	1.439757
O2	C14	1.362293
N5	C13	1.326548
N5	C16	1.335306
N6	C14	1.306281
N6	C16	1.333582
N7	C19	1.457992
N7	C20	1.458009
N8	H34	1.006348
N8	C16	1.342144
N8	C18	1.445688
C9	C11	1.499843
C9	H22	1.092512
C9	C10	1.530319
C9	H23	1.092745
C10	C12	1.522482
C10	H25	1.095142
C10	H24	1.094656
C11	C13	1.400019
C11	C14	1.388736
C12	H27	1.094488
C12	H26	1.094607
C12	C15	1.520810
C13	C17	1.495869
C15	H29	1.091112
C15	H30	1.091903
C15	H28	1.091955
C17	H32	1.087739
C17	H33	1.091863
C17	H31	1.090959
C18	H36	1.089824
C18	H35	1.090567
C18	C21	1.520090
C19	H39	1.092545
C19	H37	1.085986
C19	H38	1.088510
C20	H41	1.092741
C20	H42	1.085867
C20	H40	1.088576
C21	H43	1.091267
C21	H45	1.090975
C21	H44	1.089907

Solvation input


CPCM Dielectric	-0.02628409Eh
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	-1352.86168999	Eh
Nuclear Repulsion	2054.53923419	Eh
Electronic Energy	-3407.40092418	Eh
One Electron Energy	-5934.18030946	Eh
Two Electron Energy	2526.77938528	Eh
Potential Energy	-2700.58640967	Eh
Kinetic Energy	1347.72471968	Eh
Virial Ratio	2.00381159
Dispersion correction	-0.021771606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.76150	-13.94343	0.81807
y	-16.30307	14.49945	-1.80362
z	-0.98136	0.38696	-0.59440
μ [Debye]			5.25582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.86168999	Eh
Final Single Point Energy	-1352.88346159
CPCM Dielectric	-0.02628409	Eh
Nuclear Repulsion	2054.53923419	Eh
Dispersion correction	-0.021771606	Eh

Report data

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