benomyl_CONF5_water

Title:	benomyl_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251812
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_CONF5_water
O	-0.800278	-2.724472	-0.605761
O	2.575037	2.354690	0.199887
O	0.566116	3.273502	0.562568
N	-0.947114	-0.469889	-0.364137
N	1.089105	-1.489883	-0.857024
N	-1.506079	1.576499	0.187315
N	0.821444	1.066064	-0.093650
C	2.936421	-2.709217	0.245307
C	2.020591	-2.596009	-0.965330
C	-2.347858	-0.436289	-0.269689
C	3.870507	-1.517835	0.424601
C	-2.683748	0.869260	0.078300
C	-0.453439	0.789528	-0.079492
C	-0.204770	-1.662013	-0.609803
C	-3.340517	-1.382786	-0.472684
C	-3.990194	1.283584	0.249252
C	4.783460	-1.670234	1.631411
C	-4.657951	-0.972440	-0.303463
C	-4.982091	0.333654	0.053800
C	1.245293	2.308334	0.248498
C	3.193894	3.591841	0.537634
H	3.533323	-3.617698	0.124953
H	2.331077	-2.852407	1.145665
H	1.460269	-3.517407	-1.103694
H	2.617470	-2.453908	-1.868411
H	4.474279	-1.397619	-0.479987
H	3.295528	-0.593106	0.531613
H	1.457459	-0.549294	-0.726274
H	-3.121142	-2.399410	-0.751223
H	-4.223660	2.303984	0.520433
H	5.451615	-0.814637	1.735624
H	4.207682	-1.751671	2.555156
H	5.403666	-2.564743	1.550304
H	-5.449287	-1.693661	-0.455520
H	-6.019101	0.613627	0.178158
H	2.892282	4.393797	-0.136383
H	2.977855	3.884861	1.565302
H	4.263084	3.428200	0.435014
H	-1.404589	2.551947	0.429779

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	1.217976
O2	C21	1.423938
O2	C20	1.331439
O3	C20	1.221258
N4	C14	1.425688
N4	C10	1.404327
N4	C13	1.382342
N5	C9	1.450142
N5	C14	1.328480
N5	H28	1.018571
N6	C12	1.378033
N6	C13	1.341104
N6	H39	1.010241
N7	C20	1.356447
N7	C13	1.304607
C8	C11	1.524485
C8	C9	1.522236
C8	H23	1.094344
C8	H22	1.093670
C9	H25	1.091793
C9	H24	1.087235
C10	C12	1.392256
C10	C15	1.386519
C11	C17	1.520888
C11	H26	1.094199
C11	H27	1.094155
C12	C16	1.381192
C15	C18	1.390199
C15	H29	1.076677
C16	C19	1.387238
C16	H30	1.081324
C17	H32	1.091539
C17	H33	1.091504
C17	H31	1.090568
C18	C19	1.392331
C18	H34	1.081431
C19	H35	1.081314
C21	H37	1.090245
C21	H36	1.090139
C21	H38	1.086497

Solvation input


CPCM Dielectric	-0.03003812Eh
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	-989.19744448	Eh
Nuclear Repulsion	1704.10332741	Eh
Electronic Energy	-2693.30077189	Eh
One Electron Energy	-4731.03563436	Eh
Two Electron Energy	2037.73486247	Eh
Potential Energy	-1974.22946042	Eh
Kinetic Energy	985.03201594	Eh
Virial Ratio	2.00422872
Dispersion correction	-0.016506626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75566	-22.56091	0.19475
y	-6.76079	7.84778	1.08699
z	4.84988	-4.76883	0.08106
μ [Debye]			2.81445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19744448	Eh
Final Single Point Energy	-989.21395111
CPCM Dielectric	-0.03003812	Eh
Nuclear Repulsion	1704.10332741	Eh
Dispersion correction	-0.016506626	Eh

Report data

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