benomyl_CONF79_water

Title:	benomyl_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251794
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_CONF79_water
O	-0.509941	-2.657310	-0.775315
O	2.539043	2.628064	0.051737
O	0.494777	3.388379	0.558077
N	-0.794620	-0.433274	-0.396271
N	1.304019	-1.311775	-0.923084
N	-1.474623	1.557822	0.219739
N	0.866146	1.227124	-0.189760
C	2.769131	-3.100243	0.063858
C	2.250865	-2.380355	-1.176519
C	-2.187915	-0.505471	-0.232627
C	3.776048	-2.330804	0.914872
C	-2.600732	0.766050	0.157018
C	-0.381585	0.855545	-0.114041
C	0.019033	-1.561720	-0.706583
C	-3.117486	-1.520894	-0.399830
C	-3.923376	1.078316	0.403995
C	3.226032	-1.129883	1.673489
C	-4.450592	-1.213366	-0.153406
C	-4.851126	0.059498	0.243733
C	1.220383	2.484667	0.172901
C	3.092391	3.890154	0.409738
H	3.251446	-4.015909	-0.288493
H	1.924849	-3.423521	0.680205
H	1.787436	-3.101749	-1.849119
H	3.084138	-1.939923	-1.724953
H	4.201597	-3.030849	1.638483
H	4.611340	-2.012552	0.283219
H	1.634018	-0.365285	-0.750350
H	-2.838797	-2.513916	-0.707966
H	-4.217684	2.074163	0.705449
H	2.971331	-0.295405	1.020737
H	2.327686	-1.392238	2.236306
H	3.961712	-0.757680	2.387901
H	-5.193013	-1.989935	-0.276758
H	-5.897852	0.258972	0.427693
H	4.163740	3.801207	0.251481
H	2.707906	4.694966	-0.217061
H	2.908337	4.129556	1.457239
H	-1.435226	2.533905	0.477462

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	1.218546
O2	C21	1.423808
O2	C20	1.331956
O3	C20	1.221294
N4	C14	1.425382
N4	C10	1.404729
N4	C13	1.382500
N5	C9	1.450038
N5	C14	1.326851
N5	H28	1.017143
N6	C12	1.378027
N6	C13	1.341393
N6	H39	1.010303
N7	C20	1.355884
N7	C13	1.304085
C8	C11	1.526481
C8	C9	1.524918
C8	H23	1.094168
C8	H22	1.093263
C9	H25	1.090460
C9	H24	1.089755
C10	C12	1.392482
C10	C15	1.386774
C11	C17	1.523230
C11	H27	1.094524
C11	H26	1.093054
C12	C16	1.381266
C15	C18	1.390133
C15	H29	1.076433
C16	C19	1.387225
C16	H30	1.081297
C17	H32	1.092071
C17	H33	1.090938
C17	H31	1.089638
C18	C19	1.392239
C18	H34	1.081418
C19	H35	1.081326
C21	H38	1.090159
C21	H37	1.090150
C21	H36	1.086621

Solvation input


CPCM Dielectric	-0.03041314Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19503131	Eh
Nuclear Repulsion	1720.42547761	Eh
Electronic Energy	-2709.62050892	Eh
One Electron Energy	-4763.76861054	Eh
Two Electron Energy	2054.14810162	Eh
Potential Energy	-1974.22313518	Eh
Kinetic Energy	985.02810387	Eh
Virial Ratio	2.00423026
Dispersion correction	-0.017515683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.92317	-18.78778	0.13538
y	-7.16077	8.17630	1.01553
z	5.37570	-5.16843	0.20728
μ [Debye]			2.65687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19503131	Eh
Final Single Point Energy	-989.21254699
CPCM Dielectric	-0.03041314	Eh
Nuclear Repulsion	1720.42547761	Eh
Dispersion correction	-0.017515683	Eh

Report data

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