benomyl_CONF48_octanol

Title:	benomyl_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251875
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_CONF48_octanol
O	-0.687579	-2.793825	0.126969
O	2.586643	2.396917	0.471028
O	0.598537	3.338798	0.061242
N	-0.883195	-0.528209	0.189700
N	1.139900	-1.571568	0.681890
N	-1.449797	1.572429	-0.075078
N	0.854705	1.055993	0.347937
C	2.746365	-2.906456	-0.653895
C	2.086753	-2.666852	0.700039
C	-2.267733	-0.500590	-0.037938
C	3.396354	-1.669250	-1.268339
C	-2.609831	0.840293	-0.202355
C	-0.402967	0.767748	0.163851
C	-0.129353	-1.731938	0.323363
C	-3.243975	-1.483544	-0.097687
C	-3.906319	1.255298	-0.437810
C	4.440703	-1.002695	-0.383580
C	-4.550661	-1.071818	-0.333488
C	-4.880613	0.269942	-0.503556
C	1.273189	2.344685	0.274057
C	3.199082	3.679763	0.426775
H	2.003839	-3.307237	-1.349276
H	3.498023	-3.690588	-0.520700
H	2.837680	-2.424524	1.452839
H	1.589437	-3.573509	1.042823
H	3.860568	-1.962634	-2.213329
H	2.626580	-0.938197	-1.532286
H	1.489379	-0.614362	0.720232
H	-3.018520	-2.528847	0.029922
H	-4.147064	2.302324	-0.562545
H	5.201373	-1.714602	-0.055542
H	4.951487	-0.201734	-0.919831
H	4.005159	-0.551507	0.510078
H	-5.329108	-1.821093	-0.386266
H	-5.909066	0.550430	-0.687027
H	4.257304	3.510924	0.610103
H	3.080887	4.154127	-0.548318
H	2.808656	4.344735	1.198246
H	-1.350962	2.576016	-0.143534

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	1.215644
O2	C21	1.422228
O2	C20	1.329168
O3	C20	1.220125
N4	C14	1.426572
N4	C10	1.403398
N4	C13	1.382314
N5	C9	1.447932
N5	C14	1.328632
N5	H28	1.019730
N6	C12	1.377643
N6	C13	1.341809
N6	H39	1.010763
N7	C20	1.356950
N7	C13	1.303346
C8	C11	1.526665
C8	C9	1.525003
C8	H23	1.094346
C8	H22	1.093401
C9	H24	1.090560
C9	H25	1.089427
C10	C12	1.393568
C10	C15	1.386657
C11	C17	1.522419
C11	H27	1.093919
C11	H26	1.092966
C12	C16	1.381503
C15	C18	1.390161
C15	H29	1.076927
C16	C19	1.387263
C16	H30	1.081564
C17	H31	1.092263
C17	H33	1.091739
C17	H32	1.090873
C18	C19	1.392161
C18	H34	1.081748
C19	H35	1.081689
C21	H37	1.090778
C21	H38	1.090774
C21	H36	1.087175

Solvation input


CPCM Dielectric	-0.02430681Eh
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	-989.20613175	Eh
Nuclear Repulsion	1722.04526461	Eh
Electronic Energy	-2711.25139636	Eh
One Electron Energy	-4766.87153173	Eh
Two Electron Energy	2055.62013537	Eh
Potential Energy	-1974.24286882	Eh
Kinetic Energy	985.03673707	Eh
Virial Ratio	2.00423273
Dispersion correction	-0.017609286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12502	-20.95806	0.16697
y	-5.59573	6.65082	1.05509
z	-3.06132	3.04393	-0.01739
μ [Debye]			2.71555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20613175	Eh
Final Single Point Energy	-989.22374104
CPCM Dielectric	-0.02430681	Eh
Nuclear Repulsion	1722.04526461	Eh
Dispersion correction	-0.017609286	Eh

Report data

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