benomyl_CONF30_octanol

Title:	benomyl_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251891
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_CONF30_octanol
O	-0.749219	-2.707964	0.566554
O	2.524597	2.521793	0.339920
O	0.531011	3.388174	-0.186655
N	-0.919584	-0.455042	0.317585
N	1.115656	-1.451575	0.859051
N	-1.489810	1.606950	-0.157932
N	0.812314	1.147947	0.328698
C	3.353541	-2.275836	0.312245
C	2.053922	-2.537420	1.059470
C	-2.304119	-0.453419	0.081962
C	3.190905	-2.207289	-1.200839
C	-2.647043	0.863345	-0.218797
C	-0.442707	0.833393	0.165721
C	-0.171131	-1.638429	0.592953
C	-3.280162	-1.438605	0.109382
C	-3.941160	1.251358	-0.507017
C	4.508558	-1.956749	-1.917659
C	-4.584787	-1.054009	-0.178231
C	-4.914533	0.263511	-0.483578
C	1.214860	2.429307	0.132818
C	3.120096	3.802312	0.168318
H	4.051613	-3.076350	0.572758
H	3.807958	-1.349334	0.680652
H	2.257053	-2.655476	2.127203
H	1.603609	-3.468495	0.716530
H	2.748262	-3.142093	-1.558641
H	2.483451	-1.415801	-1.463491
H	1.466873	-0.494692	0.820101
H	-3.056950	-2.465931	0.341752
H	-4.179745	2.280448	-0.739180
H	4.371363	-1.911962	-2.999066
H	4.955942	-1.010847	-1.605407
H	5.233836	-2.746512	-1.711546
H	-5.361982	-1.806290	-0.163276
H	-5.941293	0.522759	-0.704056
H	2.714039	4.537092	0.864649
H	4.178930	3.668322	0.375445
H	3.003529	4.171780	-0.851293
H	-1.390896	2.598838	-0.325845

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	1.216054
O2	C21	1.422602
O2	C20	1.329231
O3	C20	1.220303
N4	C14	1.427030
N4	C10	1.404442
N4	C13	1.382223
N5	C9	1.448989
N5	C14	1.327231
N5	H28	1.020047
N6	C12	1.376895
N6	C13	1.341479
N6	H39	1.010851
N7	C20	1.357312
N7	C13	1.304064
C8	C11	1.523342
C8	C9	1.521769
C8	H23	1.095730
C8	H22	1.093615
C9	H24	1.093276
C9	H25	1.089629
C10	C12	1.393528
C10	C15	1.387084
C11	C17	1.520793
C11	H26	1.094447
C11	H27	1.093586
C12	C16	1.381435
C15	C18	1.390209
C15	H29	1.076670
C16	C19	1.387028
C16	H30	1.081595
C17	H32	1.091964
C17	H33	1.091896
C17	H31	1.090995
C18	C19	1.392059
C18	H34	1.081750
C19	H35	1.081691
C21	H38	1.090734
C21	H36	1.090716
C21	H37	1.087191

Solvation input


CPCM Dielectric	-0.02480227Eh
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	-989.20747995	Eh
Nuclear Repulsion	1701.13503613	Eh
Electronic Energy	-2690.34251608	Eh
One Electron Energy	-4725.03840757	Eh
Two Electron Energy	2034.69589148	Eh
Potential Energy	-1974.24209211	Eh
Kinetic Energy	985.03461215	Eh
Virial Ratio	2.00423627
Dispersion correction	-0.016182155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.84418	-21.63661	0.20757
y	-7.57213	8.59725	1.02512
z	-5.37978	5.25841	-0.12137
μ [Debye]			2.67636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20747995	Eh
Final Single Point Energy	-989.22366211
CPCM Dielectric	-0.02480227	Eh
Nuclear Repulsion	1701.13503613	Eh
Dispersion correction	-0.016182155	Eh

Report data

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