benomyl_CONF89_octanol

Title:	benomyl_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251856
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_CONF89_octanol
O	-0.657105	-2.562211	0.067863
O	2.413192	2.784309	0.271481
O	0.367087	3.627625	-0.053699
N	-0.921240	-0.305712	0.078158
N	1.162562	-1.271934	0.477820
N	-1.589167	1.770338	-0.139980
N	0.750141	1.355674	0.184350
C	3.002480	-2.441981	-0.676419
C	2.133882	-2.341405	0.571023
C	-2.315341	-0.336154	-0.091439
C	4.030098	-3.567344	-0.606640
C	-2.720515	0.990279	-0.227505
C	-0.499828	1.010463	0.047902
C	-0.119659	-1.479463	0.201885
C	-3.253332	-1.357658	-0.122956
C	-4.041400	1.353675	-0.405772
C	5.049364	-3.416212	0.514341
C	-4.584423	-0.998162	-0.300478
C	-4.976622	0.330004	-0.442040
C	1.098165	2.665566	0.116952
C	2.960945	4.096068	0.220074
H	3.514838	-1.487922	-0.836065
H	2.356442	-2.596635	-1.544774
H	2.747259	-2.144503	1.451247
H	1.615906	-3.282406	0.751679
H	3.513331	-4.526760	-0.505102
H	4.556726	-3.610159	-1.563303
H	1.487416	-0.306363	0.500472
H	-2.982664	-2.394189	-0.015848
H	-4.329503	2.390946	-0.509400
H	4.596109	-3.500995	1.503157
H	5.817418	-4.188296	0.450048
H	5.554654	-2.448989	0.465788
H	-5.332601	-1.778955	-0.328840
H	-6.022443	0.569393	-0.579802
H	2.567952	4.733070	1.013353
H	4.032127	3.976348	0.362301
H	2.783820	4.573060	-0.744609
H	-1.534496	2.778003	-0.200917

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	1.216204
O2	C21	1.422458
O2	C20	1.329389
O3	C20	1.220309
N4	C14	1.426721
N4	C10	1.404709
N4	C13	1.382324
N5	C9	1.447728
N5	C14	1.327893
N5	H28	1.019005
N6	C12	1.376990
N6	C13	1.341406
N6	H39	1.010985
N7	C20	1.357012
N7	C13	1.303921
C8	C11	1.525552
C8	C9	1.523381
C8	H22	1.094635
C8	H23	1.093308
C9	H24	1.090778
C9	H25	1.089228
C10	C12	1.393594
C10	C15	1.387188
C11	C17	1.522610
C11	H26	1.094457
C11	H27	1.092874
C12	C16	1.381511
C15	C18	1.390164
C15	H29	1.076629
C16	C19	1.387032
C16	H30	1.081514
C17	H33	1.092335
C17	H31	1.091048
C17	H32	1.090942
C18	C19	1.392079
C18	H34	1.081764
C19	H35	1.081678
C21	H38	1.090646
C21	H36	1.090645
C21	H37	1.087195

Solvation input


CPCM Dielectric	-0.02523723Eh
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	-989.20694604	Eh
Nuclear Repulsion	1674.89626313	Eh
Electronic Energy	-2664.10320917	Eh
One Electron Energy	-4672.57536025	Eh
Two Electron Energy	2008.47215108	Eh
Potential Energy	-1974.24074972	Eh
Kinetic Energy	985.03380368	Eh
Virial Ratio	2.00423655
Dispersion correction	-0.015534065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.43669	-23.26765	0.16904
y	-12.59227	13.58172	0.98945
z	-0.19869	0.22006	0.02137
μ [Debye]			2.55200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20694604	Eh
Final Single Point Energy	-989.22248011
CPCM Dielectric	-0.02523723	Eh
Nuclear Repulsion	1674.89626313	Eh
Dispersion correction	-0.015534065	Eh

Report data

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