benomyl_CONF65_octanol

Title:	benomyl_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251866
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_CONF65_octanol
O	-0.658021	-2.524159	0.415267
O	2.402490	2.827284	0.203647
O	0.366499	3.631009	-0.259619
N	-0.923848	-0.277563	0.201050
N	1.149558	-1.195512	0.745524
N	-1.585653	1.765576	-0.234223
N	0.742721	1.392154	0.199460
C	3.003639	-2.486213	-0.257316
C	2.115951	-2.251652	0.958009
C	-2.311576	-0.329084	-0.007811
C	4.061880	-3.550325	0.001262
C	-2.713437	0.976587	-0.282303
C	-0.501588	1.030681	0.058215
C	-0.125709	-1.431736	0.458332
C	-3.245953	-1.353408	0.029110
C	-4.028568	1.314965	-0.536367
C	4.989155	-3.755493	-1.186701
C	-4.571324	-1.018785	-0.223980
C	-4.960540	0.287954	-0.504387
C	1.091915	2.691754	0.022058
C	2.948778	4.131398	0.046790
H	3.490366	-1.545251	-0.533921
H	2.382247	-2.778505	-1.109429
H	2.729602	-1.970680	1.816483
H	1.592513	-3.166827	1.231825
H	4.653356	-3.270749	0.878707
H	3.574048	-4.496979	0.252786
H	1.475275	-0.231880	0.684080
H	-2.975142	-2.373078	0.244087
H	-4.314214	2.336348	-0.748893
H	4.437163	-4.069014	-2.074985
H	5.520839	-2.835545	-1.438240
H	5.738879	-4.520606	-0.979831
H	-5.317096	-1.802057	-0.200953
H	-6.001791	0.507837	-0.698161
H	2.533172	4.836485	0.767726
H	4.016160	4.030893	0.227478
H	2.796082	4.517313	-0.961883
H	-1.535331	2.762757	-0.389950

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	1.215976
O2	C21	1.422585
O2	C20	1.330019
O3	C20	1.219742
N4	C14	1.426652
N4	C10	1.404303
N4	C13	1.382103
N5	C9	1.447238
N5	C14	1.328378
N5	H28	1.019045
N6	C12	1.377212
N6	C13	1.341934
N6	H39	1.010521
N7	C20	1.357339
N7	C13	1.303425
C8	C9	1.523162
C8	C11	1.522850
C8	H22	1.094908
C8	H23	1.094376
C9	H24	1.092012
C9	H25	1.089269
C10	C12	1.393418
C10	C15	1.386962
C11	C17	1.520917
C11	H26	1.094494
C11	H27	1.094257
C12	C16	1.381527
C15	C18	1.390193
C15	H29	1.076699
C16	C19	1.387208
C16	H30	1.081658
C17	H32	1.091908
C17	H31	1.091805
C17	H33	1.090999
C18	C19	1.392007
C18	H34	1.081768
C19	H35	1.081712
C21	H38	1.090719
C21	H36	1.090699
C21	H37	1.087223

Solvation input


CPCM Dielectric	-0.02523850Eh
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	-989.20843282	Eh
Nuclear Repulsion	1669.98768805	Eh
Electronic Energy	-2659.19612087	Eh
One Electron Energy	-4662.75421537	Eh
Two Electron Energy	2003.55809450	Eh
Potential Energy	-1974.24143521	Eh
Kinetic Energy	985.03300239	Eh
Virial Ratio	2.00423887
Dispersion correction	-0.015256009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.34310	-23.19350	0.14960
y	-13.32925	14.32998	1.00072
z	-2.73864	2.69607	-0.04257
μ [Debye]			2.57418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20843282	Eh
Final Single Point Energy	-989.22368883
CPCM Dielectric	-0.0252385	Eh
Nuclear Repulsion	1669.98768805	Eh
Dispersion correction	-0.015256009	Eh

Report data

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