benomyl_CONF53_water

Title:	benomyl_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251811
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_CONF53_water
O	-0.616512	-2.652410	0.653450
O	2.516450	2.662086	0.321274
O	0.503694	3.453768	-0.253339
N	-0.845736	-0.413177	0.339471
N	1.189887	-1.335425	1.015304
N	-1.459484	1.614947	-0.221990
N	0.845643	1.234102	0.319632
C	2.729250	-2.957194	-0.074564
C	2.125728	-2.425059	1.218681
C	-2.225217	-0.457510	0.075522
C	3.559866	-1.927847	-0.829991
C	-2.595314	0.837435	-0.277939
C	-0.399451	0.881926	0.147845
C	-0.074288	-1.562027	0.674022
C	-3.176643	-1.465587	0.120534
C	-3.891966	1.182943	-0.604206
C	4.167431	-2.491800	-2.105147
C	-4.484510	-1.124835	-0.205589
C	-4.841017	0.172280	-0.564254
C	1.211218	2.522013	0.097625
C	3.070240	3.961468	0.139254
H	1.933104	-3.342800	-0.718491
H	3.358811	-3.813968	0.182871
H	2.915055	-2.046533	1.868370
H	1.629356	-3.226303	1.764548
H	2.943958	-1.060076	-1.081136
H	4.356192	-1.558242	-0.176801
H	1.544283	-0.389866	0.889881
H	-2.935364	-2.478083	0.394877
H	-4.148767	2.197209	-0.877010
H	3.394063	-2.840945	-2.791732
H	4.758075	-1.740665	-2.630817
H	4.824439	-3.337043	-1.892407
H	-5.242364	-1.895700	-0.178249
H	-5.868944	0.396749	-0.813552
H	2.626564	4.689084	0.819147
H	4.128981	3.867760	0.364074
H	2.955242	4.310403	-0.887127
H	-1.389033	2.601857	-0.425683

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	1.217935
O2	C21	1.424152
O2	C20	1.331642
O3	C20	1.221447
N4	C14	1.423697
N4	C10	1.405205
N4	C13	1.383178
N5	C9	1.450677
N5	C14	1.328894
N5	H28	1.017551
N6	C12	1.377594
N6	C13	1.340809
N6	H39	1.010171
N7	C20	1.357073
N7	C13	1.305296
C8	C11	1.523203
C8	C9	1.523118
C8	H22	1.094158
C8	H23	1.093929
C9	H24	1.090144
C9	H25	1.089196
C10	C12	1.392404
C10	C15	1.386887
C11	C17	1.520921
C11	H27	1.094258
C11	H26	1.093363
C12	C16	1.380990
C15	C18	1.390318
C15	H29	1.076396
C16	C19	1.386987
C16	H30	1.081251
C17	H31	1.091512
C17	H33	1.091491
C17	H32	1.090593
C18	C19	1.392209
C18	H34	1.081352
C19	H35	1.081282
C21	H36	1.090196
C21	H38	1.090155
C21	H37	1.086397

Solvation input


CPCM Dielectric	-0.03045907Eh
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	-989.19889746	Eh
Nuclear Repulsion	1700.34520512	Eh
Electronic Energy	-2689.54410259	Eh
One Electron Energy	-4723.54235046	Eh
Two Electron Energy	2033.99824787	Eh
Potential Energy	-1974.22882970	Eh
Kinetic Energy	985.02993224	Eh
Virial Ratio	2.00423232
Dispersion correction	-0.016236012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.54765	-20.42249	0.12516
y	-9.17469	10.25543	1.08074
z	-5.75080	5.57709	-0.17370
μ [Debye]			2.80040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19889746	Eh
Final Single Point Energy	-989.21513347
CPCM Dielectric	-0.03045907	Eh
Nuclear Repulsion	1700.34520512	Eh
Dispersion correction	-0.016236012	Eh

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