benomyl_CONF35_water

Title:	benomyl_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251826
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_CONF35_water
O	-0.809640	-2.786037	-0.307517
O	2.594879	2.315355	0.199832
O	0.584645	3.283061	0.387952
N	-0.937917	-0.519052	-0.232968
N	1.104296	-1.589669	-0.564034
N	-1.492337	1.574562	0.112548
N	0.837535	1.020298	-0.040260
C	2.913495	-2.720880	0.685935
C	2.029943	-2.706044	-0.554868
C	-2.340805	-0.465696	-0.189376
C	3.779336	-1.476832	0.875103
C	-2.673219	0.869204	0.027787
C	-0.440682	0.758349	-0.045947
C	-0.201442	-1.731959	-0.362487
C	-3.339697	-1.416386	-0.336210
C	-3.978504	1.310979	0.117970
C	4.747549	-1.215335	-0.270292
C	-4.656289	-0.978521	-0.248370
C	-4.975929	0.357678	-0.022911
C	1.264604	2.286367	0.196767
C	3.215976	3.573673	0.438676
H	3.558924	-3.601259	0.616520
H	2.283609	-2.865203	1.567709
H	1.465495	-3.633597	-0.617934
H	2.639565	-2.655159	-1.458457
H	3.150345	-0.594692	1.026793
H	4.345169	-1.595260	1.802184
H	1.475420	-0.643553	-0.486881
H	-3.128414	-2.457018	-0.513055
H	-4.205354	2.354098	0.289008
H	5.394003	-0.366160	-0.047010
H	5.389493	-2.079476	-0.452318
H	4.232707	-0.986004	-1.204744
H	-5.451161	-1.703131	-0.359829
H	-6.012639	0.657963	0.040982
H	4.285860	3.387254	0.411818
H	2.963207	4.302491	-0.331839
H	2.950506	3.977449	1.416048
H	-1.390330	2.567910	0.265378

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	1.218198
O2	C21	1.423437
O2	C20	1.330594
O3	C20	1.221595
N4	C14	1.424891
N4	C10	1.404579
N4	C13	1.383464
N5	C9	1.450241
N5	C14	1.328841
N5	H28	1.019226
N6	C12	1.378113
N6	C13	1.340635
N6	H39	1.010199
N7	C20	1.357019
N7	C13	1.304794
C8	C11	1.527456
C8	C9	1.523311
C8	H22	1.093830
C8	H23	1.093211
C9	H25	1.091193
C9	H24	1.087627
C10	C12	1.392701
C10	C15	1.386779
C11	C17	1.522415
C11	H26	1.093988
C11	H27	1.092553
C12	C16	1.380966
C15	C18	1.390272
C15	H29	1.076489
C16	C19	1.386898
C16	H30	1.081116
C17	H32	1.091772
C17	H33	1.091263
C17	H31	1.090347
C18	C19	1.392275
C18	H34	1.081344
C19	H35	1.081213
C21	H38	1.090305
C21	H37	1.090303
C21	H36	1.086336

Solvation input


CPCM Dielectric	-0.02949875Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19605895	Eh
Nuclear Repulsion	1714.59408678	Eh
Electronic Energy	-2703.79014573	Eh
One Electron Energy	-4752.02016025	Eh
Two Electron Energy	2048.23001452	Eh
Potential Energy	-1974.22268296	Eh
Kinetic Energy	985.02662401	Eh
Virial Ratio	2.00423281
Dispersion correction	-0.017206811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53958	-22.32012	0.21946
y	-5.70444	6.81075	1.10631
z	1.83971	-1.75686	0.08285
μ [Debye]			2.87453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19605895	Eh
Final Single Point Energy	-989.21326576
CPCM Dielectric	-0.02949875	Eh
Nuclear Repulsion	1714.59408678	Eh
Dispersion correction	-0.017206811	Eh

Report data

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