benomyl_CONF27_octanol

Title:	benomyl_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251895
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_CONF27_octanol
O	-0.690815	-2.696557	0.608516
O	2.543819	2.547682	0.287433
O	0.541721	3.395069	-0.238912
N	-0.882394	-0.449038	0.331111
N	1.141171	-1.407603	0.972799
N	-1.465269	1.598646	-0.188464
N	0.838766	1.165321	0.311791
C	3.334136	-2.282291	0.314883
C	2.100044	-2.472617	1.186546
C	-2.264885	-0.463203	0.086041
C	3.046024	-2.329177	-1.179878
C	-2.616704	0.845069	-0.240260
C	-0.413802	0.839338	0.154406
C	-0.128963	-1.619105	0.647335
C	-3.233029	-1.455638	0.124649
C	-3.912471	1.218122	-0.540105
C	4.296123	-2.125349	-2.022172
C	-4.539277	-1.086338	-0.175459
C	-4.878336	0.223270	-0.503577
C	1.232943	2.445420	0.090909
C	3.130681	3.828505	0.091165
H	4.051904	-3.064134	0.578851
H	3.815548	-1.331998	0.570641
H	2.390340	-2.490623	2.239929
H	1.625897	-3.429219	0.971421
H	2.586204	-3.290035	-1.430455
H	2.311335	-1.561921	-1.439548
H	1.484294	-0.449074	0.912586
H	-3.002875	-2.477413	0.374391
H	-4.157215	2.241416	-0.790932
H	4.068335	-2.166653	-3.088304
H	4.754360	-1.154273	-1.823521
H	5.047350	-2.890793	-1.817475
H	-5.310263	-1.844741	-0.152322
H	-5.906206	0.470383	-0.732520
H	2.726159	4.571794	0.779406
H	4.191915	3.703908	0.291184
H	3.003143	4.181539	-0.933011
H	-1.374596	2.587184	-0.377654

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	1.215766
O2	C21	1.422475
O2	C20	1.329464
O3	C20	1.220001
N4	C14	1.427134
N4	C10	1.404116
N4	C13	1.382286
N5	C9	1.448924
N5	C14	1.328119
N5	H28	1.019871
N6	C12	1.377085
N6	C13	1.341526
N6	H39	1.010555
N7	C20	1.357504
N7	C13	1.303826
C8	C11	1.522996
C8	C9	1.522827
C8	H23	1.095548
C8	H22	1.093686
C9	H24	1.092800
C9	H25	1.089120
C10	C12	1.393494
C10	C15	1.386983
C11	C17	1.521102
C11	H26	1.094290
C11	H27	1.093562
C12	C16	1.381335
C15	C18	1.390227
C15	H29	1.076739
C16	C19	1.387069
C16	H30	1.081640
C17	H32	1.091985
C17	H33	1.091855
C17	H31	1.090977
C18	C19	1.392011
C18	H34	1.081725
C19	H35	1.081664
C21	H38	1.090796
C21	H36	1.090776
C21	H37	1.087083

Solvation input


CPCM Dielectric	-0.02485110Eh
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	-989.20727964	Eh
Nuclear Repulsion	1703.28624662	Eh
Electronic Energy	-2692.49352626	Eh
One Electron Energy	-4729.35756457	Eh
Two Electron Energy	2036.86403830	Eh
Potential Energy	-1974.24385587	Eh
Kinetic Energy	985.03657623	Eh
Virial Ratio	2.00423406
Dispersion correction	-0.016278733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.11049	-20.92651	0.18399
y	-7.99354	9.01731	1.02377
z	-5.54431	5.43583	-0.10849
μ [Debye]			2.65826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20727964	Eh
Final Single Point Energy	-989.22355838
CPCM Dielectric	-0.0248511	Eh
Nuclear Repulsion	1703.28624662	Eh
Dispersion correction	-0.016278733	Eh

Report data

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