benomyl_CONF29_octanol

Title:	benomyl_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251893
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_CONF29_octanol
O	-0.716840	-2.697173	0.606694
O	2.538955	2.529651	0.315627
O	0.546502	3.394229	-0.222575
N	-0.900192	-0.448142	0.333364
N	1.131221	-1.421722	0.928575
N	-1.478325	1.602662	-0.179110
N	0.824298	1.160944	0.324177
C	3.340526	-2.277968	0.310733
C	2.080408	-2.496311	1.136564
C	-2.282717	-0.458222	0.089169
C	3.099268	-2.274651	-1.193208
C	-2.631513	0.851469	-0.234373
C	-0.428400	0.839690	0.161843
C	-0.147593	-1.623029	0.633703
C	-3.251995	-1.449532	0.126388
C	-3.926667	1.226120	-0.535618
C	4.375072	-2.039180	-1.987059
C	-4.557375	-1.078405	-0.174750
C	-4.893682	0.232060	-0.502240
C	1.228201	2.438890	0.109657
C	3.139948	3.804647	0.124223
H	4.048909	-3.069784	0.570241
H	3.815240	-1.337966	0.613132
H	2.338120	-2.554352	2.197195
H	1.612568	-3.443394	0.871027
H	2.650437	-3.227614	-1.489939
H	2.370083	-1.501287	-1.450345
H	1.477442	-0.463647	0.875064
H	-3.022114	-2.471416	0.375717
H	-4.171003	2.249770	-0.785502
H	5.122271	-2.809019	-1.783815
H	4.182910	-2.044386	-3.060995
H	4.822582	-1.074242	-1.739904
H	-5.329501	-1.835740	-0.153172
H	-5.920851	0.480666	-0.732870
H	4.199035	3.668400	0.328934
H	3.021322	4.160768	-0.899910
H	2.740497	4.550947	0.812119
H	-1.388872	2.592067	-0.364014

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	1.215959
O2	C21	1.422478
O2	C20	1.329939
O3	C20	1.219739
N4	C14	1.427224
N4	C10	1.403962
N4	C13	1.382215
N5	C9	1.448778
N5	C14	1.327720
N5	H28	1.020118
N6	C12	1.377384
N6	C13	1.341908
N6	H39	1.010502
N7	C20	1.357314
N7	C13	1.303384
C8	C11	1.523173
C8	C9	1.522356
C8	H23	1.095629
C8	H22	1.093674
C9	H24	1.093034
C9	H25	1.089197
C10	C12	1.393423
C10	C15	1.386932
C11	C17	1.520961
C11	H26	1.094366
C11	H27	1.093582
C12	C16	1.381498
C15	C18	1.390121
C15	H29	1.076688
C16	C19	1.387223
C16	H30	1.081666
C17	H33	1.091996
C17	H31	1.091910
C17	H32	1.091005
C18	C19	1.392002
C18	H34	1.081758
C19	H35	1.081698
C21	H37	1.090753
C21	H38	1.090745
C21	H36	1.087260

Solvation input


CPCM Dielectric	-0.02493400Eh
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	-989.20728668	Eh
Nuclear Repulsion	1702.54257117	Eh
Electronic Energy	-2691.74985785	Eh
One Electron Energy	-4727.86452947	Eh
Two Electron Energy	2036.11467162	Eh
Potential Energy	-1974.24211747	Eh
Kinetic Energy	985.03483079	Eh
Virial Ratio	2.00423585
Dispersion correction	-0.016248999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.41737	-21.22602	0.19135
y	-7.82296	8.84225	1.01930
z	-5.54435	5.41579	-0.12856
μ [Debye]			2.65627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20728668	Eh
Final Single Point Energy	-989.22353568
CPCM Dielectric	-0.024934	Eh
Nuclear Repulsion	1702.54257117	Eh
Dispersion correction	-0.016248999	Eh

Report data

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