benomyl_CONF38_water

Title:	benomyl_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397159
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF38_water
O	-0.848298	-2.792545	-0.216858
O	2.587932	2.305420	0.220413
O	0.580281	3.288163	0.336061
N	-0.954518	-0.523212	-0.183295
N	1.088526	-1.621685	-0.401050
N	-1.498678	1.584906	0.075142
N	0.828948	1.010317	-0.007016
C	3.016409	-2.652731	0.745159
C	2.000538	-2.749447	-0.384671
C	-2.358020	-0.457177	-0.173521
C	3.914529	-1.418312	0.705113
C	-2.683540	0.886975	-0.010929
C	-0.450782	0.755363	-0.030525
C	-0.225764	-1.746162	-0.262927
C	-3.360733	-1.405924	-0.307229
C	-3.987413	1.340348	0.034721
C	4.756356	-1.307917	-0.557983
C	-4.675564	-0.956538	-0.263470
C	-4.988924	0.389359	-0.093413
C	1.257973	2.281699	0.192168
C	3.211572	3.567698	0.432944
H	3.639914	-3.550115	0.697422
H	2.489742	-2.692402	1.702052
H	1.426523	-3.667395	-0.284090
H	2.507726	-2.807065	-1.350084
H	3.320929	-0.507443	0.828982
H	4.575093	-1.452246	1.574552
H	1.465512	-0.675969	-0.353271
H	-3.151930	-2.453352	-0.441689
H	-4.211600	2.390221	0.163457
H	5.361683	-2.203855	-0.709665
H	4.145740	-1.169523	-1.451769
H	5.436493	-0.457429	-0.501275
H	-5.473715	-1.679041	-0.365493
H	-6.024329	0.699524	-0.062963
H	4.280823	3.374952	0.433753
H	2.979623	4.273786	-0.364654
H	2.929542	4.002555	1.392004
H	-1.385639	2.582372	0.192342

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	1.218437
O2	C20	1.330470
O2	C21	1.423883
O3	C20	1.221860
N4	C10	1.405089
N4	C14	1.425844
N4	C13	1.382694
N5	C14	1.327377
N5	C9	1.450476
N5	H28	1.019206
N6	H39	1.010669
N6	C13	1.340669
N6	C12	1.377829
N7	C20	1.356521
N7	C13	1.305091
C8	H22	1.093771
C8	C11	1.527093
C8	H23	1.092976
C8	C9	1.522453
C9	H25	1.092054
C9	H24	1.087308
C10	C15	1.386879
C10	C12	1.392532
C11	C17	1.521930
C11	H27	1.092438
C11	H26	1.094252
C12	C16	1.381201
C15	C18	1.390195
C15	H29	1.076468
C16	C19	1.387019
C16	H30	1.081234
C17	H32	1.091265
C17	H33	1.090473
C17	H31	1.091848
C18	C19	1.392319
C18	H34	1.081418
C19	H35	1.081292
C21	H38	1.090155
C21	H36	1.086485
C21	H37	1.090194

Solvation input


CPCM Dielectric	-0.02943720Eh
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	-989.19617269	Eh
Nuclear Repulsion	1711.84289681	Eh
Electronic Energy	-2701.03906951	Eh
One Electron Energy	-4746.52361148	Eh
Two Electron Energy	2045.48454198	Eh
Potential Energy	-1974.22279754	Eh
Kinetic Energy	985.02662484	Eh
Virial Ratio	2.00423293
Dispersion correction	-0.017040044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88782	-22.63280	0.25502
y	-5.77482	6.87368	1.09886
z	1.05619	-1.00147	0.05472
μ [Debye]			2.87068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19617269	Eh
Final Single Point Energy	-989.21321274
CPCM Dielectric	-0.0294372	Eh
Nuclear Repulsion	1711.84289681	Eh
Dispersion correction	-0.017040044	Eh

Report data

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