benomyl_CONF26_water

Title:	benomyl_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251836
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_CONF26_water
O	-0.427563	-2.555673	-0.837346
O	2.498300	2.840680	-0.068844
O	0.428258	3.535035	0.421969
N	-0.739634	-0.350138	-0.392843
N	1.350980	-1.161043	-1.033925
N	-1.455311	1.628135	0.223735
N	0.886262	1.353615	-0.214488
C	3.276151	-2.402623	-0.098032
C	2.355103	-2.175018	-1.288739
C	-2.128094	-0.453885	-0.202399
C	2.580480	-2.955359	1.138326
C	-2.563089	0.810415	0.186667
C	-0.351921	0.949675	-0.122961
C	0.083467	-1.452828	-0.765233
C	-3.038959	-1.491158	-0.337447
C	-3.886332	1.096680	0.459397
C	3.552042	-3.191078	2.285466
C	-4.373070	-1.210212	-0.065380
C	-4.794721	0.057003	0.327702
C	1.188827	2.644197	0.075759
C	2.990313	4.150182	0.197604
H	3.781995	-1.464102	0.150791
H	4.059958	-3.095354	-0.417546
H	1.860892	-3.102262	-1.573180
H	2.943522	-1.854676	-2.149013
H	1.798766	-2.265429	1.468095
H	2.076664	-3.892260	0.884238
H	1.657489	-0.205964	-0.859980
H	-2.747479	-2.482147	-0.639637
H	-4.193309	2.089066	0.759406
H	3.043285	-3.583716	3.166408
H	4.328242	-3.906307	2.007416
H	4.049193	-2.264615	2.578828
H	-5.099742	-2.004870	-0.164356
H	-5.841548	0.234756	0.531949
H	2.558811	4.889398	-0.477660
H	2.802281	4.451311	1.228382
H	4.063058	4.104369	0.032694
H	-1.432328	2.607313	0.471537

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	1.217628
O2	C21	1.424032
O2	C20	1.332004
O3	C20	1.221441
N4	C14	1.425516
N4	C10	1.405295
N4	C13	1.382994
N5	C9	1.449599
N5	C14	1.328128
N5	H28	1.018028
N6	C12	1.377393
N6	C13	1.340886
N6	H39	1.010309
N7	C20	1.356979
N7	C13	1.305619
C8	C11	1.522516
C8	C9	1.522471
C8	H22	1.094812
C8	H23	1.093764
C9	H25	1.090379
C9	H24	1.088546
C10	C12	1.392497
C10	C15	1.387029
C11	C17	1.521653
C11	H27	1.093698
C11	H26	1.093539
C12	C16	1.381051
C15	C18	1.390253
C15	H29	1.076261
C16	C19	1.386882
C16	H30	1.081236
C17	H33	1.091583
C17	H32	1.091490
C17	H31	1.090439
C18	C19	1.392170
C18	H34	1.081356
C19	H35	1.081277
C21	H36	1.090237
C21	H37	1.090201
C21	H38	1.086313

Solvation input


CPCM Dielectric	-0.03040051Eh
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	-989.19846539	Eh
Nuclear Repulsion	1699.69125648	Eh
Electronic Energy	-2688.88972186	Eh
One Electron Energy	-4722.30098256	Eh
Two Electron Energy	2033.41126070	Eh
Potential Energy	-1974.23175679	Eh
Kinetic Energy	985.03329140	Eh
Virial Ratio	2.00422846
Dispersion correction	-0.016212220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.58287	-18.49266	0.09021
y	-11.09056	12.13212	1.04157
z	6.49465	-6.29155	0.20310
μ [Debye]			2.70705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19846539	Eh
Final Single Point Energy	-989.21467761
CPCM Dielectric	-0.03040051	Eh
Nuclear Repulsion	1699.69125648	Eh
Dispersion correction	-0.016212220	Eh

Report data

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