benomyl_CONF24_water

Title:	benomyl_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251838
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_CONF24_water
O	-0.603872	-2.646546	-0.802440
O	2.558562	2.584757	0.054419
O	0.519730	3.372903	0.533123
N	-0.833802	-0.420609	-0.411022
N	1.214156	-1.313888	-1.072208
N	-1.460842	1.578834	0.230311
N	0.872249	1.193150	-0.170622
C	3.333092	-2.257475	-0.265193
C	2.198607	-2.360028	-1.273582
C	-2.228611	-0.458639	-0.245931
C	2.895688	-2.458687	1.179293
C	-2.607527	0.818823	0.157544
C	-0.386466	0.852294	-0.109439
C	-0.055217	-1.559474	-0.769679
C	-3.185479	-1.447169	-0.420661
C	-3.920987	1.165453	0.407224
C	4.056467	-2.342968	2.155359
C	-4.509796	-1.105447	-0.171322
C	-4.876232	0.174266	0.237010
C	1.238358	2.454172	0.169667
C	3.115707	3.854099	0.381467
H	3.827536	-1.285858	-0.371534
H	4.082355	-3.007729	-0.532186
H	1.710817	-3.330092	-1.198836
H	2.596645	-2.282707	-2.286856
H	2.130471	-1.722960	1.442621
H	2.423725	-3.440367	1.280697
H	1.550211	-0.366402	-0.904408
H	-2.935075	-2.445782	-0.735380
H	-4.186685	2.166231	0.718758
H	4.521672	-1.356853	2.100161
H	3.730010	-2.494110	3.184811
H	4.830773	-3.082729	1.943655
H	-5.272901	-1.860794	-0.300230
H	-5.917202	0.400537	0.422660
H	2.735748	4.643436	-0.267409
H	2.929196	4.121883	1.421670
H	4.187090	3.757391	0.228725
H	-1.390329	2.550404	0.499361

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	1.218122
O2	C21	1.424289
O2	C20	1.331643
O3	C20	1.221717
N4	C14	1.425427
N4	C10	1.405060
N4	C13	1.382514
N5	C9	1.450553
N5	C14	1.327834
N5	H28	1.019225
N6	C12	1.377606
N6	C13	1.340736
N6	H39	1.010598
N7	C20	1.356469
N7	C13	1.305484
C8	C11	1.522612
C8	C9	1.521322
C8	H22	1.095364
C8	H23	1.093417
C9	H25	1.091392
C9	H24	1.088370
C10	C12	1.392221
C10	C15	1.386838
C11	C17	1.521021
C11	H27	1.093950
C11	H26	1.093706
C12	C16	1.381184
C15	C18	1.390237
C15	H29	1.076558
C16	C19	1.387054
C16	H30	1.081298
C17	H31	1.091735
C17	H33	1.091611
C17	H32	1.090500
C18	C19	1.392363
C18	H34	1.081432
C19	H35	1.081334
C21	H37	1.090191
C21	H36	1.090166
C21	H38	1.086528

Solvation input


CPCM Dielectric	-0.03044956Eh
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	-989.19781563	Eh
Nuclear Repulsion	1704.78201087	Eh
Electronic Energy	-2693.97982651	Eh
One Electron Energy	-4732.42570114	Eh
Two Electron Energy	2038.44587464	Eh
Potential Energy	-1974.23015556	Eh
Kinetic Energy	985.03233993	Eh
Virial Ratio	2.00422877
Dispersion correction	-0.016356952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.30631	-20.16185	0.14446
y	-8.55729	9.62780	1.07051
z	6.19408	-6.03205	0.16204
μ [Debye]			2.77641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19781563	Eh
Final Single Point Energy	-989.21417259
CPCM Dielectric	-0.03044956	Eh
Nuclear Repulsion	1704.78201087	Eh
Dispersion correction	-0.016356952	Eh

Report data

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