benomyl_CONF10_octanol

Title:	benomyl_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397180
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_CONF10_octanol
O	-0.349613	-2.538357	-0.726521
O	2.474253	2.931627	-0.101416
O	0.373064	3.629941	0.213164
N	-0.694705	-0.332272	-0.316362
N	1.441431	-1.145846	-0.779487
N	-1.466677	1.670686	0.125074
N	0.892214	1.412594	-0.210062
C	3.509527	-2.214862	0.038571
C	2.456990	-2.139162	-1.060981
C	-2.085539	-0.451382	-0.155444
C	2.979856	-2.598933	1.415823
C	-2.556755	0.830025	0.123550
C	-0.339491	0.990896	-0.133445
C	0.155199	-1.436423	-0.623879
C	-2.969374	-1.518612	-0.220750
C	-3.892657	1.104068	0.344564
C	2.335452	-3.976497	1.473078
C	-4.315094	-1.249329	0.001247
C	-4.773958	0.035143	0.279072
C	1.163256	2.727998	-0.013705
C	2.938463	4.263728	0.082560
H	4.025629	-1.252086	0.103781
H	4.264342	-2.939952	-0.280687
H	1.977631	-3.104039	-1.212315
H	2.941711	-1.880744	-2.005224
H	3.814060	-2.564216	2.121536
H	2.268181	-1.844451	1.763241
H	1.723278	-0.174541	-0.652027
H	-2.646864	-2.523593	-0.432546
H	-4.230772	2.108735	0.559493
H	1.426046	-4.032437	0.873277
H	3.017187	-4.749963	1.111969
H	2.060053	-4.236690	2.496331
H	-5.021084	-2.067664	-0.044543
H	-5.829189	0.203586	0.446957
H	2.685747	4.650619	1.070221
H	4.020066	4.217513	-0.011965
H	2.546022	4.939752	-0.677621
H	-1.460981	2.667389	0.295276

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	1.216400
O2	C21	1.422614
O2	C20	1.329613
O3	C20	1.220399
N4	C14	1.426903
N4	C10	1.405169
N4	C13	1.382176
N5	H28	1.019371
N5	C9	1.448197
N5	C14	1.327796
N6	H39	1.011147
N6	C13	1.341452
N6	C12	1.376584
N7	C20	1.357316
N7	C13	1.304146
C8	H23	1.094270
C8	C9	1.524001
C8	C11	1.524757
C8	H22	1.094327
C9	H25	1.092396
C9	H24	1.087968
C10	C15	1.387231
C10	C12	1.393516
C11	H26	1.093221
C11	C17	1.521912
C11	H27	1.093812
C12	C16	1.381514
C15	C18	1.390237
C15	H29	1.076502
C16	H30	1.081606
C16	C19	1.386932
C17	H31	1.090830
C17	H32	1.092434
C17	H33	1.091142
C18	C19	1.391981
C18	H34	1.081754
C19	H35	1.081698
C21	H37	1.086709
C21	H36	1.090424
C21	H38	1.090364

Solvation input


CPCM Dielectric	-0.02422327Eh
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	-989.20692562	Eh
Nuclear Repulsion	1706.74232924	Eh
Electronic Energy	-2695.94925486	Eh
One Electron Energy	-4736.35277136	Eh
Two Electron Energy	2040.40351650	Eh
Potential Energy	-1974.23996479	Eh
Kinetic Energy	985.03303917	Eh
Virial Ratio	2.00423731
Dispersion correction	-0.016674381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80610	-16.67503	0.13107
y	-12.11641	13.14053	1.02412
z	5.29564	-5.07344	0.22220
μ [Debye]			2.68442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20692562	Eh
Final Single Point Energy	-989.2236
CPCM Dielectric	-0.02422327	Eh
Nuclear Repulsion	1706.74232924	Eh
Dispersion correction	-0.016674381	Eh

Report data

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