benomyl_CONF25_octanol

Title:	benomyl_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251897
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_CONF25_octanol
O	-0.631874	-2.624103	-0.867883
O	2.542846	2.581309	0.042724
O	0.512159	3.384612	0.530059
N	-0.855695	-0.405740	-0.429833
N	1.214452	-1.311827	-0.998862
N	-1.485134	1.589821	0.221159
N	0.846999	1.207970	-0.186753
C	3.348385	-2.267685	-0.256589
C	2.186711	-2.358942	-1.236645
C	-2.249563	-0.445868	-0.266371
C	2.942274	-2.442396	1.200817
C	-2.631051	0.829315	0.145793
C	-0.409038	0.865914	-0.123727
C	-0.074530	-1.546877	-0.782544
C	-3.203776	-1.436529	-0.444120
C	-3.945649	1.168695	0.401271
C	4.124255	-2.332839	2.151694
C	-4.528477	-1.100708	-0.189621
C	-4.897827	0.174977	0.227392
C	1.223124	2.465218	0.159745
C	3.116450	3.838921	0.378471
H	3.859942	-1.307551	-0.386092
H	4.076257	-3.035793	-0.533293
H	1.695042	-3.327002	-1.153233
H	2.559754	-2.277975	-2.260585
H	2.196082	-1.689691	1.470232
H	2.455097	-3.414087	1.327527
H	1.547365	-0.359654	-0.847810
H	-2.948476	-2.432152	-0.764866
H	-4.216113	2.166134	0.720560
H	4.883016	-3.088391	1.937981
H	4.604542	-1.354998	2.075209
H	3.814407	-2.463727	3.189538
H	-5.289612	-1.858074	-0.321244
H	-5.939384	0.396466	0.417603
H	2.750951	4.638946	-0.266634
H	2.931429	4.105561	1.419875
H	4.187577	3.727541	0.228572
H	-1.417902	2.561515	0.490779

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	1.215866
O2	C21	1.422440
O2	C20	1.329976
O3	C20	1.219791
N4	C14	1.427171
N4	C10	1.403994
N4	C13	1.382139
N5	C9	1.448543
N5	C14	1.327975
N5	H28	1.019942
N6	C12	1.377380
N6	C13	1.342002
N6	H39	1.010645
N7	C20	1.357278
N7	C13	1.303305
C8	C11	1.522985
C8	C9	1.522604
C8	H22	1.095591
C8	H23	1.093779
C9	H25	1.092781
C9	H24	1.088961
C10	C12	1.393379
C10	C15	1.386913
C11	C17	1.520937
C11	H27	1.094340
C11	H26	1.093596
C12	C16	1.381527
C15	C18	1.390100
C15	H29	1.076718
C16	C19	1.387210
C16	H30	1.081657
C17	H32	1.092107
C17	H31	1.091902
C17	H33	1.090989
C18	C19	1.392010
C18	H34	1.081783
C19	H35	1.081702
C21	H37	1.090803
C21	H36	1.090775
C21	H38	1.087285

Solvation input


CPCM Dielectric	-0.02489757Eh
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	-989.20731086	Eh
Nuclear Repulsion	1702.72085242	Eh
Electronic Energy	-2691.92816329	Eh
One Electron Energy	-4728.23264987	Eh
Two Electron Energy	2036.30448658	Eh
Potential Energy	-1974.24283776	Eh
Kinetic Energy	985.03552689	Eh
Virial Ratio	2.00423516
Dispersion correction	-0.016255811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.63005	-20.46283	0.16722
y	-8.65701	9.65605	0.99904
z	6.37652	-6.16720	0.20931
μ [Debye]			2.62907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20731086	Eh
Final Single Point Energy	-989.22356668
CPCM Dielectric	-0.02489757	Eh
Nuclear Repulsion	1702.72085242	Eh
Dispersion correction	-0.016255811	Eh

Report data

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