benomyl_CONF22_water

Title:	benomyl_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251840
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_CONF22_water
O	-0.629056	-2.685384	0.609836
O	2.548267	2.598114	0.262881
O	0.534598	3.408617	-0.280616
N	-0.846511	-0.440560	0.337804
N	1.164919	-1.368421	1.060924
N	-1.445576	1.594124	-0.213207
N	0.862236	1.188345	0.297160
C	3.312182	-2.284001	0.292667
C	2.141131	-2.423845	1.253823
C	-2.229290	-0.470199	0.089885
C	2.929150	-2.421433	-1.174464
C	-2.590548	0.829409	-0.254896
C	-0.389259	0.849489	0.142909
C	-0.084467	-1.597611	0.673098
C	-3.190140	-1.468716	0.146413
C	-3.888690	1.189444	-0.559346
C	4.127192	-2.277344	-2.100590
C	-4.499389	-1.113462	-0.157851
C	-4.847634	0.188706	-0.506741
C	1.238192	2.470344	0.062055
C	3.112967	3.889584	0.057895
H	4.048634	-3.048487	0.554948
H	3.805115	-1.320069	0.458480
H	2.501780	-2.387394	2.283139
H	1.655224	-3.388934	1.123728
H	2.454027	-3.393632	-1.334952
H	2.180723	-1.667890	-1.435769
H	1.506058	-0.412617	0.965129
H	-2.954156	-2.484575	0.413449
H	-4.139653	2.207324	-0.824079
H	4.598699	-1.299214	-1.987587
H	4.886145	-3.033221	-1.890204
H	3.839003	-2.383395	-3.146993
H	-5.265000	-1.876300	-0.121107
H	-5.877117	0.425088	-0.738192
H	2.975183	4.233880	-0.967295
H	2.697096	4.626843	0.744925
H	4.176255	3.784059	0.254747
H	-1.363833	2.580860	-0.415165

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	1.218125
O2	C21	1.424360
O2	C20	1.331523
O3	C20	1.221812
N4	C14	1.425447
N4	C10	1.405141
N4	C13	1.382494
N5	C9	1.450558
N5	C14	1.328120
N5	H28	1.019369
N6	C12	1.377493
N6	C13	1.340562
N6	H39	1.010503
N7	C20	1.356517
N7	C13	1.305702
C8	C11	1.522522
C8	C9	1.521426
C8	H23	1.095282
C8	H22	1.093431
C9	H24	1.091278
C9	H25	1.088314
C10	C12	1.392251
C10	C15	1.386890
C11	C17	1.521110
C11	H26	1.093924
C11	H27	1.093732
C12	C16	1.381118
C15	C18	1.390293
C15	H29	1.076553
C16	C19	1.387017
C16	H30	1.081270
C17	H31	1.091708
C17	H32	1.091614
C17	H33	1.090532
C18	C19	1.392351
C18	H34	1.081403
C19	H35	1.081333
C21	H36	1.090201
C21	H37	1.090188
C21	H38	1.086493

Solvation input


CPCM Dielectric	-0.03041273Eh
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	-989.19785411	Eh
Nuclear Repulsion	1704.57438615	Eh
Electronic Energy	-2693.77224027	Eh
One Electron Energy	-4732.01424933	Eh
Two Electron Energy	2038.24200906	Eh
Potential Energy	-1974.23007708	Eh
Kinetic Energy	985.03222296	Eh
Virial Ratio	2.00422893
Dispersion correction	-0.016349450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46915	-20.32253	0.14662
y	-8.36172	9.44164	1.07993
z	-5.65269	5.56037	-0.09232
μ [Debye]			2.78007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19785411	Eh
Final Single Point Energy	-989.21420356
CPCM Dielectric	-0.03041273	Eh
Nuclear Repulsion	1704.57438615	Eh
Dispersion correction	-0.016349450	Eh

Report data

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