benomyl_CONF13_water

Title:	benomyl_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251850
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF13_water
O	-0.789915	-2.765242	0.207325
O	2.560673	2.389741	0.416172
O	0.584954	3.339493	-0.038525
N	-0.950740	-0.498403	0.225384
N	1.034410	-1.562533	0.823703
N	-1.480429	1.598788	-0.128730
N	0.810393	1.065571	0.344666
C	2.907425	-2.723331	-0.304971
C	1.965003	-2.672677	0.889898
C	-2.332496	-0.458237	-0.021763
C	3.841728	-1.522546	-0.400193
C	-2.650300	0.879345	-0.241657
C	-0.450300	0.788319	0.155161
C	-0.219446	-1.708104	0.408084
C	-3.324991	-1.425965	-0.050682
C	-3.936313	1.307357	-0.507057
C	4.780862	-1.608226	-1.593420
C	-4.622217	-1.002116	-0.315981
C	-4.927184	0.337178	-0.543707
C	1.244936	2.344350	0.216808
C	3.186770	3.664959	0.320325
H	2.321756	-2.819066	-1.224646
H	3.502883	-3.636811	-0.219990
H	2.540900	-2.572900	1.811437
H	1.404170	-3.600912	0.971758
H	3.265240	-0.595221	-0.468801
H	4.425910	-1.449516	0.522126
H	1.402914	-0.612983	0.838660
H	-3.120793	-2.468734	0.123091
H	-4.154816	2.352898	-0.675591
H	5.403531	-2.503448	-1.546026
H	4.225512	-1.643432	-2.532426
H	5.447197	-0.746080	-1.638382
H	-5.412758	-1.739397	-0.345502
H	-5.948485	0.626999	-0.749212
H	2.804498	4.361279	1.067016
H	4.243253	3.493232	0.506743
H	3.069187	4.100526	-0.672232
H	-1.370494	2.597481	-0.232464

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	1.217900
O2	C21	1.423856
O2	C20	1.331529
O3	C20	1.221098
N4	C14	1.425323
N4	C10	1.404259
N4	C13	1.382398
N5	C9	1.450105
N5	C14	1.328941
N5	H28	1.018658
N6	C12	1.378024
N6	C13	1.341126
N6	H39	1.010066
N7	C20	1.356632
N7	C13	1.304656
C8	C11	1.524426
C8	C9	1.522641
C8	H22	1.094521
C8	H23	1.093727
C9	H24	1.091259
C9	H25	1.087591
C10	C12	1.392292
C10	C15	1.386499
C11	C17	1.520889
C11	H27	1.094200
C11	H26	1.094064
C12	C16	1.381109
C15	C18	1.390261
C15	H29	1.076690
C16	C19	1.387233
C16	H30	1.081343
C17	H32	1.091506
C17	H31	1.091506
C17	H33	1.090559
C18	C19	1.392326
C18	H34	1.081393
C19	H35	1.081334
C21	H38	1.090282
C21	H36	1.090202
C21	H37	1.086461

Solvation input


CPCM Dielectric	-0.03017307Eh
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	-989.19774920	Eh
Nuclear Repulsion	1704.17327196	Eh
Electronic Energy	-2693.37102117	Eh
One Electron Energy	-4731.17620001	Eh
Two Electron Energy	2037.80517885	Eh
Potential Energy	-1974.23014998	Eh
Kinetic Energy	985.03240078	Eh
Virial Ratio	2.00422864
Dispersion correction	-0.016482669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.63937	-22.46671	0.17266
y	-6.57916	7.67450	1.09534
z	-4.09610	4.15600	0.05990
μ [Debye]			2.82261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.1977492	Eh
CPCM Dielectric	-0.03017307	Eh
Nuclear Repulsion	1704.17327196	Eh
Dispersion correction	-0.016482669	Eh

Report data

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