benomyl_CONF43_octanol

Title:	benomyl_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397175
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_CONF43_octanol
O	-0.806171	-2.790727	-0.307929
O	2.607685	2.311608	0.215602
O	0.599044	3.294565	0.265043
N	-0.926373	-0.523378	-0.205989
N	1.115491	-1.597918	-0.514037
N	-1.472401	1.581562	0.066169
N	0.854743	1.012774	-0.028967
C	2.923824	-2.801099	0.662204
C	2.037694	-2.712727	-0.574663
C	-2.328627	-0.461438	-0.176266
C	3.760159	-1.554545	0.944105
C	-2.656511	0.882448	-0.006575
C	-0.423044	0.754218	-0.052512
C	-0.193714	-1.741001	-0.340217
C	-3.329753	-1.414338	-0.290359
C	-3.961662	1.330179	0.058868
C	4.702215	-1.166795	-0.187540
C	-4.645410	-0.969719	-0.225712
C	-4.961223	0.375043	-0.053597
C	1.280377	2.287937	0.157463
C	3.223843	3.578536	0.411426
H	3.587498	-3.661062	0.530597
H	2.298390	-3.023287	1.531363
H	1.473486	-3.635448	-0.694398
H	2.645802	-2.604403	-1.475338
H	3.108504	-0.707372	1.180144
H	4.343646	-1.734904	1.850416
H	1.486474	-0.650040	-0.451099
H	-3.116639	-2.461440	-0.423148
H	-4.188168	2.379461	0.191508
H	4.167883	-0.837261	-1.080681
H	5.353052	-0.344036	0.111521
H	5.342937	-2.002259	-0.478863
H	-5.442750	-1.695632	-0.312035
H	-5.997570	0.681332	-0.007456
H	3.063730	4.242269	-0.440678
H	2.870854	4.070494	1.319634
H	4.289477	3.380997	0.509615
H	-1.354866	2.578826	0.183548

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	1.215759
O2	C20	1.328792
O2	C21	1.422359
O3	C20	1.220282
N4	C10	1.403936
N4	C14	1.427379
N4	C13	1.381719
N5	C14	1.328422
N5	C9	1.448079
N5	H28	1.019834
N6	H39	1.011003
N6	C13	1.341541
N6	C12	1.377014
N7	C20	1.357189
N7	C13	1.303896
C8	H22	1.094221
C8	C11	1.527358
C8	H23	1.093605
C8	C9	1.524098
C9	H25	1.092129
C9	H24	1.088155
C10	C15	1.386827
C10	C12	1.393676
C11	C17	1.522642
C11	H27	1.092880
C11	H26	1.094564
C12	C16	1.381363
C15	C18	1.390258
C15	H29	1.076788
C16	C19	1.387103
C16	H30	1.081615
C17	H31	1.091698
C17	H32	1.090852
C17	H33	1.092426
C18	C19	1.392030
C18	H34	1.081736
C19	H35	1.081646
C21	H38	1.088227
C21	H37	1.091543
C21	H36	1.091906

Solvation input


CPCM Dielectric	-0.02395882Eh
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	-989.20594987	Eh
Nuclear Repulsion	1715.06891783	Eh
Electronic Energy	-2704.27486770	Eh
One Electron Energy	-4752.91013278	Eh
Two Electron Energy	2048.63526508	Eh
Potential Energy	-1974.23574544	Eh
Kinetic Energy	985.02979557	Eh
Virial Ratio	2.00423962
Dispersion correction	-0.017225576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39104	-22.15180	0.23923
y	-5.73551	6.78278	1.04727
z	1.96474	-1.89384	0.07090
μ [Debye]			2.73646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20594987	Eh
Final Single Point Energy	-989.22317544
CPCM Dielectric	-0.02395882	Eh
Nuclear Repulsion	1715.06891783	Eh
Dispersion correction	-0.017225576	Eh

Report data

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