benomyl_CONF81_octanol

Title:	benomyl_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397171
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_CONF81_octanol
O	-0.538653	-2.525663	-0.265661
O	2.399898	2.905569	-0.073825
O	0.311081	3.681438	0.117130
N	-0.853382	-0.276955	-0.202344
N	1.279905	-1.181884	-0.456244
N	-1.587870	1.775352	0.021598
N	0.777991	1.427848	-0.143208
C	3.164283	-2.195406	0.755168
C	2.287648	-2.220777	-0.490973
C	-2.254905	-0.345058	-0.134444
C	4.324470	-3.183463	0.694163
C	-2.702336	0.967017	0.006527
C	-0.468627	1.047280	-0.107047
C	-0.016751	-1.427927	-0.306863
C	-3.166439	-1.389082	-0.191925
C	-4.041113	1.294358	0.100718
C	3.898008	-4.644680	0.669647
C	-4.515473	-1.066007	-0.099123
C	-4.950399	0.248318	0.046274
C	1.081289	2.745261	-0.021356
C	2.897593	4.233234	0.043842
H	2.547437	-2.399465	1.635876
H	3.563631	-1.184897	0.883357
H	1.795017	-3.183624	-0.609256
H	2.904328	-2.068910	-1.380588
H	4.942357	-2.965731	-0.182687
H	4.966446	-3.013917	1.562101
H	1.578778	-0.207601	-0.426366
H	-2.862070	-2.415721	-0.304220
H	-4.361016	2.321706	0.211292
H	3.257470	-4.884472	1.521108
H	3.349161	-4.903626	-0.237252
H	4.764688	-5.305821	0.716514
H	-5.243517	-1.864995	-0.141875
H	-6.009088	0.458827	0.116512
H	2.543938	4.874141	-0.764822
H	2.631575	4.683976	1.000791
H	3.979946	4.152341	-0.018803
H	-1.563988	2.782071	0.111139

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	1.216184
O2	C21	1.422758
O2	C20	1.329354
O3	C20	1.220175
N4	C14	1.426749
N4	C10	1.404819
N4	C13	1.382287
N5	C9	1.447774
N5	H28	1.019532
N5	C14	1.328220
N6	H39	1.010975
N6	C13	1.341396
N6	C12	1.376832
N7	C20	1.357356
N7	C13	1.303916
C8	C9	1.523811
C8	H23	1.094093
C8	C11	1.525127
C8	H22	1.094434
C9	H25	1.093057
C9	H24	1.088003
C10	C15	1.387150
C10	C12	1.393416
C11	H27	1.092792
C11	C17	1.522375
C11	H26	1.094558
C12	C16	1.381430
C15	C18	1.390281
C15	H29	1.076679
C16	H30	1.081669
C16	C19	1.387071
C17	H32	1.091216
C17	H33	1.091072
C17	H31	1.092142
C18	C19	1.392031
C18	H34	1.081784
C19	H35	1.081698
C21	H38	1.087178
C21	H37	1.090727
C21	H36	1.090766

Solvation input


CPCM Dielectric	-0.02504764Eh
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	-989.20701674	Eh
Nuclear Repulsion	1675.24275649	Eh
Electronic Energy	-2664.44977323	Eh
One Electron Energy	-4673.28366978	Eh
Two Electron Energy	2008.83389655	Eh
Potential Energy	-1974.23837870	Eh
Kinetic Energy	985.03136196	Eh
Virial Ratio	2.00423911
Dispersion correction	-0.015524979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.47941	-21.30483	0.17458
y	-14.28767	15.32384	1.03617
z	3.40890	-3.36388	0.04501
μ [Debye]			2.67330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20701674	Eh
Final Single Point Energy	-989.22254172
CPCM Dielectric	-0.02504764	Eh
Nuclear Repulsion	1675.24275649	Eh
Dispersion correction	-0.015524979	Eh

Report data

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