benomyl_CONF35_octanol

Title:	benomyl_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251887
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_CONF35_octanol
O	-0.811004	-2.783014	-0.312365
O	2.596496	2.318932	0.168079
O	0.589436	3.284205	0.383601
N	-0.937205	-0.515778	-0.230392
N	1.108042	-1.588472	-0.529373
N	-1.489889	1.577725	0.108816
N	0.838690	1.023510	-0.048568
C	2.922433	-2.755223	0.672467
C	2.031610	-2.703629	-0.562999
C	-2.339235	-0.461345	-0.187070
C	3.772174	-1.507487	0.904969
C	-2.671748	0.874844	0.027216
C	-0.437860	0.760119	-0.049757
C	-0.201090	-1.732096	-0.355151
C	-3.336117	-1.414601	-0.330589
C	-3.978855	1.313078	0.116773
C	4.725225	-1.182463	-0.236564
C	-4.653482	-0.979317	-0.243242
C	-4.974406	0.356929	-0.021152
C	1.267877	2.290055	0.183023
C	3.221280	3.574176	0.406329
H	3.577357	-3.625900	0.570052
H	2.298358	-2.939680	1.551324
H	1.467107	-3.629467	-0.652742
H	2.635520	-2.621894	-1.469261
H	3.129878	-0.642948	1.099791
H	4.348514	-1.654590	1.821836
H	1.476577	-0.639027	-0.479276
H	-3.118736	-2.455092	-0.503158
H	-4.211287	2.355972	0.284821
H	5.367539	-0.338589	0.019303
H	5.374208	-2.029946	-0.468522
H	4.199841	-0.911723	-1.154440
H	-5.447791	-1.705601	-0.351946
H	-6.011935	0.656191	0.042125
H	4.291389	3.388066	0.359346
H	2.957181	4.311753	-0.352661
H	2.974633	3.970930	1.392069
H	-1.378494	2.571126	0.259114

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	1.215835
O2	C21	1.422236
O2	C20	1.329017
O3	C20	1.220184
N4	C14	1.427186
N4	C10	1.403755
N4	C13	1.381987
N5	C9	1.448338
N5	C14	1.328461
N5	H28	1.019693
N6	C12	1.377494
N6	C13	1.341786
N6	H39	1.010863
N7	C20	1.357193
N7	C13	1.303440
C8	C11	1.527404
C8	C9	1.524009
C8	H22	1.094300
C8	H23	1.093565
C9	H25	1.092107
C9	H24	1.088069
C10	C12	1.393515
C10	C15	1.386747
C11	C17	1.522184
C11	H26	1.094499
C11	H27	1.092910
C12	C16	1.381520
C15	C18	1.390163
C15	H29	1.076873
C16	C19	1.387215
C16	H30	1.081616
C17	H32	1.092342
C17	H33	1.091707
C17	H31	1.090944
C18	C19	1.392074
C18	H34	1.081773
C19	H35	1.081678
C21	H38	1.090840
C21	H37	1.090795
C21	H36	1.087188

Solvation input


CPCM Dielectric	-0.02404643Eh
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	-989.20588910	Eh
Nuclear Repulsion	1714.79392394	Eh
Electronic Energy	-2703.99981304	Eh
One Electron Energy	-4752.36746853	Eh
Two Electron Energy	2048.36765548	Eh
Potential Energy	-1974.23780910	Eh
Kinetic Energy	985.03192000	Eh
Virial Ratio	2.00423739
Dispersion correction	-0.017213898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.51141	-22.27931	0.23211
y	-5.71849	6.75943	1.04094
z	1.85113	-1.79234	0.05880
μ [Debye]			2.71496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.2058891	Eh
Final Single Point Energy	-989.223103
CPCM Dielectric	-0.02404643	Eh
Nuclear Repulsion	1714.79392394	Eh
Dispersion correction	-0.017213898	Eh

Report data

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