benomyl_CONF40_octanol

Title:	benomyl_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251882
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_CONF40_octanol
O	-0.745044	-2.678854	-0.818370
O	2.563463	2.426875	0.128316
O	0.551251	3.300358	0.571118
N	-0.918774	-0.448342	-0.408459
N	1.137493	-1.420400	-0.910451
N	-1.501965	1.573022	0.205506
N	0.827116	1.112369	-0.135045
C	3.375530	-2.220592	-0.360264
C	2.082137	-2.500769	-1.111519
C	-2.316754	-0.443070	-0.283120
C	3.203129	-2.138429	1.151530
C	-2.668942	0.847889	0.105767
C	-0.440415	0.811897	-0.102207
C	-0.162567	-1.615071	-0.729094
C	-3.295968	-1.406008	-0.475635
C	-3.978722	1.230762	0.321001
C	4.506744	-1.829441	1.871097
C	-4.615945	-1.026393	-0.261093
C	-4.956392	0.265017	0.131397
C	1.238658	2.356862	0.217347
C	3.173174	3.663913	0.475387
H	3.821082	-1.292350	-0.734970
H	4.083698	-3.015697	-0.608872
H	1.640311	-3.435751	-0.766692
H	2.289825	-2.620347	-2.178282
H	2.467183	-1.369260	1.401402
H	2.792410	-3.083637	1.519709
H	1.492491	-0.474680	-0.769116
H	-3.062698	-2.412862	-0.777809
H	-4.226387	2.239620	0.622334
H	4.914650	-0.867289	1.554288
H	4.363362	-1.783145	2.951630
H	5.265626	-2.589028	1.672970
H	-5.396560	-1.761418	-0.404678
H	-5.995308	0.520976	0.290038
H	2.978170	3.936621	1.513402
H	4.242460	3.516103	0.345383
H	2.847295	4.476255	-0.175523
H	-1.412102	2.544244	0.469909

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	1.216094
O2	C21	1.422135
O2	C20	1.329638
O3	C20	1.219782
N4	C14	1.426854
N4	C10	1.403597
N4	C13	1.382324
N5	C9	1.449130
N5	C14	1.327005
N5	H28	1.019993
N6	C12	1.377534
N6	C13	1.341971
N6	H39	1.010572
N7	C20	1.357317
N7	C13	1.303072
C8	C11	1.523809
C8	C9	1.521758
C8	H22	1.095698
C8	H23	1.093389
C9	H25	1.093351
C9	H24	1.090095
C10	C12	1.393501
C10	C15	1.386785
C11	C17	1.520744
C11	H27	1.094378
C11	H26	1.093469
C12	C16	1.381463
C15	C18	1.390135
C15	H29	1.076791
C16	C19	1.387246
C16	H30	1.081635
C17	H31	1.092013
C17	H33	1.091846
C17	H32	1.090987
C18	C19	1.392010
C18	H34	1.081775
C19	H35	1.081679
C21	H36	1.090812
C21	H38	1.090771
C21	H37	1.087254

Solvation input


CPCM Dielectric	-0.02483461Eh
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	-989.20709006	Eh
Nuclear Repulsion	1704.64881129	Eh
Electronic Energy	-2693.85590135	Eh
One Electron Energy	-4732.04586696	Eh
Two Electron Energy	2038.18996561	Eh
Potential Energy	-1974.24333755	Eh
Kinetic Energy	985.03624749	Eh
Virial Ratio	2.00423420
Dispersion correction	-0.016379258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.91488	-21.70350	0.21138
y	-7.22836	8.25472	1.02636
z	5.66696	-5.46568	0.20127
μ [Debye]			2.71224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20709006	Eh
Final Single Point Energy	-989.22346932
CPCM Dielectric	-0.02483461	Eh
Nuclear Repulsion	1704.64881129	Eh
Dispersion correction	-0.016379258	Eh

Report data

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