benomyl_CONF36_octanol

Title:	benomyl_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251886
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF36_octanol
O	-0.809074	-2.780248	-0.316435
O	2.595414	2.320041	0.169398
O	0.589319	3.285952	0.395137
N	-0.938323	-0.512968	-0.233148
N	1.108172	-1.583476	-0.534181
N	-1.492990	1.578848	0.112465
N	0.836218	1.027025	-0.047972
C	2.917633	-2.755946	0.669869
C	2.031429	-2.698775	-0.568803
C	-2.340183	-0.460287	-0.188864
C	3.770018	-1.511328	0.908534
C	-2.674277	0.874816	0.029360
C	-0.439933	0.762626	-0.048881
C	-0.200739	-1.728476	-0.358940
C	-3.335141	-1.415024	-0.335475
C	-3.982302	1.310179	0.120693
C	4.731913	-1.189721	-0.226677
C	-4.653208	-0.982535	-0.246354
C	-4.976111	0.352491	-0.019890
C	1.266307	2.292587	0.188152
C	3.221370	3.573488	0.413848
H	3.570550	-3.628137	0.568098
H	2.289648	-2.940725	1.545907
H	1.466664	-3.623885	-0.663917
H	2.638494	-2.613639	-1.472539
H	3.129608	-0.644451	1.099153
H	4.340034	-1.660494	1.829009
H	1.476499	-0.634004	-0.483180
H	-3.114570	-2.454099	-0.512319
H	-4.217079	2.351952	0.292429
H	5.382028	-2.038271	-0.451414
H	4.213532	-0.921300	-1.149153
H	5.372896	-0.345751	0.032054
H	-5.446365	-1.709736	-0.357349
H	-6.014203	0.649395	0.045311
H	2.978719	3.963219	1.403379
H	4.291346	3.387832	0.361426
H	2.954468	4.316510	-0.338806
H	-1.386768	2.572166	0.265858

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.215772
O2	C21	1.422219
O2	C20	1.329523
O3	C20	1.219807
N4	C14	1.427345
N4	C10	1.403548
N4	C13	1.381842
N5	C9	1.448273
N5	C14	1.328526
N5	H28	1.019688
N6	C12	1.377682
N6	C13	1.342080
N6	H39	1.010689
N7	C20	1.357342
N7	C13	1.303253
C8	C11	1.527284
C8	C9	1.524118
C8	H22	1.094246
C8	H23	1.093595
C9	H25	1.092023
C9	H24	1.088042
C10	C12	1.393464
C10	C15	1.386708
C11	C17	1.522293
C11	H26	1.094503
C11	H27	1.092906
C12	C16	1.381598
C15	C18	1.390068
C15	H29	1.076848
C16	C19	1.387295
C16	H30	1.081621
C17	H31	1.092334
C17	H32	1.091664
C17	H33	1.090911
C18	C19	1.392066
C18	H34	1.081776
C19	H35	1.081683
C21	H36	1.090844
C21	H38	1.090782
C21	H37	1.087228

Solvation input


CPCM Dielectric	-0.02412167Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20590375	Eh
Nuclear Repulsion	1714.57797436	Eh
Electronic Energy	-2703.78387811	Eh
One Electron Energy	-4751.93338508	Eh
Two Electron Energy	2048.14950698	Eh
Potential Energy	-1974.23740880	Eh
Kinetic Energy	985.03150506	Eh
Virial Ratio	2.00423783
Dispersion correction	-0.017203981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51998	-22.29428	0.22570
y	-5.75651	6.79544	1.03893
z	1.87771	-1.82099	0.05672
μ [Debye]			2.70620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20590375	Eh
Final Single Point Energy	-989.22310773
CPCM Dielectric	-0.02412167	Eh
Nuclear Repulsion	1714.57797436	Eh
Dispersion correction	-0.017203981	Eh

Report data

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