benomyl_CONF42_water

Title:	benomyl_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251818
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_CONF42_water
O	-0.697912	-2.764506	-0.459059
O	2.617139	2.368202	0.127969
O	0.604861	3.286247	0.478953
N	-0.882283	-0.502804	-0.307043
N	1.164193	-1.507879	-0.783250
N	-1.463067	1.555249	0.175052
N	0.869788	1.059366	-0.101056
C	2.753662	-2.903392	0.514788
C	2.109015	-2.605788	-0.833081
C	-2.282555	-0.482731	-0.206949
C	3.447440	-1.709675	1.166930
C	-2.632859	0.830413	0.095589
C	-0.402117	0.771859	-0.069547
C	-0.123436	-1.691888	-0.512642
C	-3.263188	-1.448511	-0.373936
C	-3.944292	1.233886	0.255073
C	4.493543	-1.036535	0.289651
C	-4.585254	-1.048960	-0.215875
C	-4.924460	0.265047	0.095854
C	1.288611	2.315186	0.192584
C	3.231440	3.620984	0.410745
H	3.477941	-3.708251	0.359273
H	1.995001	-3.297855	1.196273
H	1.609315	-3.494130	-1.214669
H	2.869178	-2.345079	-1.569572
H	2.705333	-0.969155	1.476210
H	3.919962	-2.054567	2.089453
H	1.520264	-0.560198	-0.660276
H	-3.030683	-2.471168	-0.617908
H	-4.191099	2.259964	0.490304
H	5.235581	-1.752950	-0.068899
H	4.054938	-0.553357	-0.585299
H	5.024959	-0.261487	0.842689
H	-5.368087	-1.784549	-0.340750
H	-5.964613	0.536613	0.212525
H	3.020020	3.955829	1.426507
H	4.300965	3.458101	0.308736
H	2.922551	4.393098	-0.294315
H	-1.373078	2.540312	0.380880

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	1.217950
O2	C21	1.423654
O2	C20	1.331155
O3	C20	1.221671
N4	C14	1.425497
N4	C10	1.403988
N4	C13	1.382653
N5	C9	1.449336
N5	C14	1.328562
N5	H28	1.019808
N6	C12	1.378447
N6	C13	1.341322
N6	H39	1.010353
N7	C20	1.355994
N7	C13	1.304375
C8	C11	1.526950
C8	C9	1.523446
C8	H22	1.093875
C8	H23	1.093430
C9	H25	1.090062
C9	H24	1.088329
C10	C12	1.392332
C10	C15	1.386455
C11	C17	1.522192
C11	H26	1.093045
C11	H27	1.092372
C12	C16	1.381333
C15	C18	1.390138
C15	H29	1.076758
C16	C19	1.387346
C16	H30	1.081242
C17	H31	1.091984
C17	H32	1.091500
C17	H33	1.090391
C18	C19	1.392426
C18	H34	1.081440
C19	H35	1.081332
C21	H38	1.090267
C21	H36	1.090226
C21	H37	1.086656

Solvation input


CPCM Dielectric	-0.02978392Eh
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	-989.19622152	Eh
Nuclear Repulsion	1721.85804878	Eh
Electronic Energy	-2711.05427031	Eh
One Electron Energy	-4766.55254683	Eh
Two Electron Energy	2055.49827653	Eh
Potential Energy	-1974.22626746	Eh
Kinetic Energy	985.03004594	Eh
Virial Ratio	2.00422949
Dispersion correction	-0.017661440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.30838	-21.14286	0.16552
y	-5.79101	6.88686	1.09585
z	3.13924	-3.02604	0.11320
μ [Debye]			2.83169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19622152	Eh
Final Single Point Energy	-989.21388296
CPCM Dielectric	-0.02978392	Eh
Nuclear Repulsion	1721.85804878	Eh
Dispersion correction	-0.017661440	Eh

Report data

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