benomyl_CONF37_water

Title:	benomyl_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251824
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_CONF37_water
O	-0.743429	-2.791998	-0.372657
O	2.633643	2.300407	0.162809
O	0.628269	3.264507	0.419240
N	-0.900268	-0.525039	-0.279251
N	1.134383	-1.563112	-0.725147
N	-1.457512	1.552160	0.146207
N	0.870970	1.016094	-0.080167
C	2.814906	-2.815059	0.593879
C	2.079306	-2.661918	-0.731810
C	-2.300948	-0.482540	-0.199044
C	3.550756	-1.561609	1.064563
C	-2.636491	0.842275	0.068167
C	-0.405350	0.747661	-0.064074
C	-0.155202	-1.728481	-0.450661
C	-3.293688	-1.437381	-0.356333
C	-3.943498	1.268420	0.200993
C	4.542116	-1.000987	0.053991
C	-4.611629	-1.015062	-0.224690
C	-4.935790	0.310535	0.051743
C	1.303474	2.273404	0.185782
C	3.261229	3.551651	0.421178
H	3.528685	-3.635761	0.478365
H	2.103525	-3.127462	1.363323
H	1.557556	-3.583590	-0.980591
H	2.786258	-2.483483	-1.542556
H	2.831802	-0.783026	1.332710
H	4.077815	-1.805489	1.989583
H	1.496327	-0.614972	-0.625529
H	-3.073719	-2.469108	-0.572510
H	-4.176347	2.303502	0.409634
H	5.111070	-0.176123	0.483799
H	5.256067	-1.761620	-0.268852
H	4.049153	-0.613486	-0.839221
H	-5.403384	-1.742202	-0.342242
H	-5.973222	0.599482	0.148849
H	4.329924	3.369460	0.349631
H	2.981047	4.306175	-0.314204
H	3.031492	3.921318	1.420837
H	-1.351835	2.540309	0.328479

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	1.217852
O2	C21	1.423457
O2	C20	1.330641
O3	C20	1.221757
N4	C14	1.425755
N4	C10	1.403618
N4	C13	1.382393
N5	C9	1.449241
N5	C14	1.328804
N5	H28	1.019753
N6	C12	1.378412
N6	C13	1.341075
N6	H39	1.010361
N7	C20	1.355956
N7	C13	1.304342
C8	C11	1.527794
C8	C9	1.523815
C8	H22	1.093790
C8	H23	1.093482
C9	H25	1.090380
C9	H24	1.087931
C10	C12	1.392525
C10	C15	1.386360
C11	C17	1.522612
C11	H26	1.093156
C11	H27	1.092214
C12	C16	1.381126
C15	C18	1.390198
C15	H29	1.076838
C16	C19	1.387250
C16	H30	1.081270
C17	H32	1.092024
C17	H33	1.091328
C17	H31	1.090341
C18	C19	1.392373
C18	H34	1.081400
C19	H35	1.081289
C21	H38	1.090299
C21	H37	1.090227
C21	H36	1.086472

Solvation input


CPCM Dielectric	-0.02959499Eh
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	-989.19591041	Eh
Nuclear Repulsion	1722.93945426	Eh
Electronic Energy	-2712.13536467	Eh
One Electron Energy	-4768.69906000	Eh
Two Electron Energy	2056.56369533	Eh
Potential Energy	-1974.23038134	Eh
Kinetic Energy	985.03447093	Eh
Virial Ratio	2.00422466
Dispersion correction	-0.017758323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.65562	-21.46397	0.19165
y	-5.39958	6.51060	1.11103
z	2.61863	-2.53134	0.08729
μ [Debye]			2.87428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19591041	Eh
Final Single Point Energy	-989.21366874
CPCM Dielectric	-0.02959499	Eh
Nuclear Repulsion	1722.93945426	Eh
Dispersion correction	-0.017758323	Eh

Report data

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