benomyl_CONF64_water

Title:	benomyl_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251805
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_CONF64_water
O	-0.727058	-2.562349	0.360437
O	2.420307	2.756134	0.212783
O	0.388537	3.586245	-0.225310
N	-0.951501	-0.308622	0.181342
N	1.098070	-1.268478	0.739909
N	-1.579715	1.752467	-0.221948
N	0.744620	1.334554	0.194990
C	3.075888	-2.388930	-0.217475
C	2.056895	-2.340922	0.912024
C	-2.341322	-0.333306	-0.024480
C	4.125010	-3.469805	0.005649
C	-2.720528	0.982395	-0.277364
C	-0.508182	0.995320	0.054405
C	-0.175450	-1.478149	0.427900
C	-3.295444	-1.339781	-0.002497
C	-4.028580	1.351463	-0.522163
C	5.173066	-3.501038	-1.096413
C	-4.614710	-0.975582	-0.247087
C	-4.980386	0.342790	-0.504740
C	1.105569	2.633291	0.037812
C	2.973276	4.061386	0.077284
H	3.568429	-1.414840	-0.301588
H	2.558388	-2.562306	-1.165521
H	2.568292	-2.192416	1.865108
H	1.524104	-3.287076	0.985740
H	4.615638	-3.306826	0.969655
H	3.634729	-4.445227	0.073432
H	1.440712	-0.311318	0.685168
H	-3.047604	-2.368610	0.194019
H	-4.291242	2.382158	-0.716543
H	4.720175	-3.692153	-2.070779
H	5.705844	-2.550698	-1.162085
H	5.914035	-4.281268	-0.919395
H	-5.374477	-1.744973	-0.235804
H	-6.017341	0.585281	-0.692118
H	2.817865	4.464369	-0.923730
H	2.561957	4.753577	0.812268
H	4.039854	3.952665	0.252582
H	-1.515943	2.750592	-0.362608

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	1.218324
O2	C21	1.424015
O2	C20	1.332006
O3	C20	1.221265
N4	C14	1.425075
N4	C10	1.405196
N4	C13	1.383080
N5	C9	1.448829
N5	C14	1.327842
N5	H28	1.018114
N6	C12	1.377511
N6	C13	1.340830
N6	H39	1.010003
N7	C20	1.357095
N7	C13	1.305510
C8	C11	1.522738
C8	C9	1.521979
C8	H22	1.094771
C8	H23	1.093918
C9	H24	1.091765
C9	H25	1.088351
C10	C12	1.392414
C10	C15	1.387020
C11	C17	1.521163
C11	H26	1.093886
C11	H27	1.093809
C12	C16	1.380992
C15	C18	1.390298
C15	H29	1.076351
C16	C19	1.386961
C16	H30	1.081253
C17	H32	1.091472
C17	H31	1.091341
C17	H33	1.090472
C18	C19	1.392196
C18	H34	1.081358
C19	H35	1.081290
C21	H36	1.090219
C21	H37	1.090190
C21	H38	1.086342

Solvation input


CPCM Dielectric	-0.03067392Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19858677	Eh
Nuclear Repulsion	1670.36703451	Eh
Electronic Energy	-2659.56562128	Eh
One Electron Energy	-4663.55169104	Eh
Two Electron Energy	2003.98606976	Eh
Potential Energy	-1974.22817005	Eh
Kinetic Energy	985.02958329	Eh
Virial Ratio	2.00423236
Dispersion correction	-0.015229671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91458	-23.75599	0.15859
y	-12.53987	13.60531	1.06544
z	-2.46542	2.44077	-0.02465
μ [Debye]			2.73868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19858677	Eh
Final Single Point Energy	-989.21381644
CPCM Dielectric	-0.03067392	Eh
Nuclear Repulsion	1670.36703451	Eh
Dispersion correction	-0.015229671	Eh

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