benomyl_CONF47_octanol

Title:	benomyl_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251876
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF47_octanol
O	-0.644519	-2.671053	0.609057
O	2.524163	2.617725	0.336199
O	0.520845	3.433343	-0.233489
N	-0.861912	-0.425998	0.327833
N	1.169984	-1.367656	0.983224
N	-1.461421	1.611651	-0.213201
N	0.840596	1.207992	0.323556
C	2.764791	-2.936544	-0.092893
C	2.103864	-2.455630	1.193935
C	-2.240916	-0.457946	0.065055
C	3.588220	-1.861965	-0.792154
C	-2.602905	0.843742	-0.276254
C	-0.405780	0.867421	0.149693
C	-0.097548	-1.585537	0.646486
C	-3.199346	-1.459789	0.100768
C	-3.897713	1.200276	-0.598928
C	4.239070	-2.360933	-2.073172
C	-4.505023	-1.106900	-0.221162
C	-4.853288	0.195489	-0.567705
C	1.220118	2.494382	0.109466
C	3.092653	3.910167	0.164413
H	1.998966	-3.324394	-0.771521
H	3.409062	-3.784059	0.160148
H	2.862689	-2.093342	1.889101
H	1.590660	-3.280057	1.688142
H	2.955854	-0.999957	-1.024399
H	4.361065	-1.497895	-0.107643
H	1.521124	-0.415611	0.901845
H	-2.963904	-2.476661	0.364942
H	-4.148924	2.218574	-0.862706
H	4.829679	-1.577286	-2.549919
H	4.906421	-3.203221	-1.880485
H	3.491011	-2.692700	-2.795805
H	-5.268245	-1.873111	-0.200496
H	-5.880128	0.429064	-0.814548
H	4.150676	3.802284	0.389114
H	2.982942	4.269941	-0.859525
H	2.657792	4.639860	0.848787
H	-1.383522	2.599993	-0.408607

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	1.216110
O2	C21	1.422356
O2	C20	1.329344
O3	C20	1.219938
N4	C14	1.424894
N4	C10	1.404181
N4	C13	1.383012
N5	C9	1.449213
N5	C14	1.329474
N5	H28	1.017994
N6	C12	1.377188
N6	C13	1.341622
N6	H39	1.010481
N7	C20	1.358187
N7	C13	1.303714
C8	C9	1.524477
C8	C11	1.523720
C8	H22	1.094281
C8	H23	1.094256
C9	H24	1.091020
C9	H25	1.089632
C10	C12	1.393528
C10	C15	1.386922
C11	C17	1.521046
C11	H27	1.094711
C11	H26	1.094021
C12	C16	1.381218
C15	C18	1.390310
C15	H29	1.076684
C16	C19	1.386973
C16	H30	1.081488
C17	H32	1.091758
C17	H33	1.091723
C17	H31	1.090967
C18	C19	1.391976
C18	H34	1.081672
C19	H35	1.081614
C21	H38	1.090836
C21	H37	1.090836
C21	H36	1.086988

Solvation input


CPCM Dielectric	-0.02496037Eh
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	-989.20844042	Eh
Nuclear Repulsion	1701.21914356	Eh
Electronic Energy	-2690.42758398	Eh
One Electron Energy	-4725.22589726	Eh
Two Electron Energy	2034.79831328	Eh
Potential Energy	-1974.23966525	Eh
Kinetic Energy	985.03122483	Eh
Virial Ratio	2.00424069
Dispersion correction	-0.016270813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81849	-20.67223	0.14626
y	-8.77643	9.81451	1.03808
z	-5.57691	5.45638	-0.12053
μ [Debye]			2.68220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20844042	Eh
CPCM Dielectric	-0.02496037	Eh
Nuclear Repulsion	1701.21914356	Eh
Dispersion correction	-0.016270813	Eh

Report data

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