benomyl_CONF16_octanol

Title:	benomyl_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251906
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_CONF16_octanol
O	-0.786384	-2.757374	0.242165
O	2.553196	2.405589	0.423546
O	0.578996	3.348086	-0.046179
N	-0.948987	-0.490448	0.234203
N	1.047009	-1.545957	0.809117
N	-1.483667	1.603420	-0.128553
N	0.806949	1.078586	0.352131
C	2.911162	-2.751109	-0.283619
C	1.975049	-2.652957	0.914665
C	-2.329944	-0.454845	-0.014333
C	3.821510	-1.539824	-0.450883
C	-2.651630	0.881828	-0.240965
C	-0.451140	0.796569	0.161171
C	-0.215108	-1.699549	0.422790
C	-3.319072	-1.426332	-0.041958
C	-3.939297	1.303037	-0.511523
C	4.751091	-1.666742	-1.647868
C	-4.617088	-1.008264	-0.311874
C	-4.926248	0.328741	-0.546081
C	1.240130	2.357964	0.219514
C	3.181127	3.677331	0.314594
H	2.321084	-2.905914	-1.192451
H	3.523196	-3.649215	-0.156341
H	2.555729	-2.514240	1.829274
H	1.413834	-3.577550	1.035846
H	3.224295	-0.629196	-0.560655
H	4.413828	-1.407055	0.460150
H	1.407560	-0.593734	0.845741
H	-3.109446	-2.467499	0.136281
H	-4.163774	2.346650	-0.685993
H	5.404257	-0.797545	-1.738352
H	5.388882	-2.549362	-1.567223
H	4.188940	-1.752078	-2.580015
H	-5.405271	-1.748660	-0.340050
H	-5.948412	0.614131	-0.755449
H	2.798737	4.385096	1.051187
H	4.237339	3.505386	0.506740
H	3.068614	4.102542	-0.683568
H	-1.372495	2.602075	-0.236587

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	1.215720
O2	C21	1.422496
O2	C20	1.329676
O3	C20	1.219849
N4	C14	1.426909
N4	C10	1.403595
N4	C13	1.381882
N5	C9	1.448395
N5	C14	1.328826
N5	H28	1.018856
N6	C12	1.377486
N6	C13	1.342036
N6	H39	1.010615
N7	C20	1.357218
N7	C13	1.303375
C8	C11	1.524442
C8	C9	1.523754
C8	H22	1.094592
C8	H23	1.094248
C9	H24	1.092219
C9	H25	1.088356
C10	C12	1.393391
C10	C15	1.386695
C11	C17	1.520856
C11	H27	1.094737
C11	H26	1.094513
C12	C16	1.381559
C15	C18	1.390137
C15	H29	1.076913
C16	C19	1.387270
C16	H30	1.081646
C17	H32	1.091924
C17	H33	1.091876
C17	H31	1.091016
C18	C19	1.392126
C18	H34	1.081764
C19	H35	1.081712
C21	H38	1.090775
C21	H36	1.090744
C21	H37	1.087230

Solvation input


CPCM Dielectric	-0.02472084Eh
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	-989.20750903	Eh
Nuclear Repulsion	1703.59736890	Eh
Electronic Energy	-2692.80487794	Eh
One Electron Energy	-4729.96898884	Eh
Two Electron Energy	2037.16411091	Eh
Potential Energy	-1974.24052559	Eh
Kinetic Energy	985.03301656	Eh
Virial Ratio	2.00423792
Dispersion correction	-0.016444759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.57503	-22.38999	0.18504
y	-6.76330	7.80193	1.03864
z	-4.25718	4.31465	0.05748
μ [Debye]			2.68555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20750903	Eh
Final Single Point Energy	-989.22395379
CPCM Dielectric	-0.02472084	Eh
Nuclear Repulsion	1703.5973689	Eh
Dispersion correction	-0.016444759	Eh

Report data

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