benomyl_CONF44_octanol

Title:	benomyl_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251878
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_CONF44_octanol
O	-0.787703	-2.808644	-0.287182
O	2.635692	2.227500	0.503975
O	0.652848	3.258664	0.381250
N	-0.921526	-0.562225	0.042462
N	1.081181	-1.698195	0.370917
N	-1.446705	1.565672	0.076700
N	0.859107	0.953267	0.330925
C	2.992187	-2.687283	-0.845537
C	2.014309	-2.803695	0.318188
C	-2.312237	-0.478238	-0.127630
C	3.745910	-1.360406	-0.916603
C	-2.627802	0.878956	-0.099986
C	-0.411856	0.716545	0.166587
C	-0.195715	-1.791960	0.019632
C	-3.313500	-1.425291	-0.281317
C	-3.921733	1.346265	-0.226570
C	4.501488	-0.995887	0.353708
C	-4.617562	-0.960985	-0.409182
C	-4.921283	0.397441	-0.384567
C	1.310590	2.230861	0.402763
C	3.285636	3.490428	0.577270
H	2.453920	-2.845825	-1.784008
H	3.706698	-3.511146	-0.755934
H	2.554717	-2.830403	1.266608
H	1.461356	-3.738799	0.252072
H	4.450311	-1.414386	-1.750690
H	3.053772	-0.551646	-1.169117
H	1.443920	-0.757604	0.528052
H	-3.108961	-2.482349	-0.303715
H	-4.141976	2.404921	-0.201346
H	3.834909	-0.802789	1.196539
H	5.187019	-1.791338	0.654703
H	5.092940	-0.091042	0.208428
H	-5.415141	-1.681443	-0.531919
H	-5.948647	0.719661	-0.488180
H	4.350639	3.274502	0.618968
H	3.084141	4.104038	-0.301748
H	3.001578	4.044540	1.473868
H	-1.326804	2.567365	0.139414

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	1.215825
O2	C21	1.422247
O2	C20	1.328966
O3	C20	1.220437
N4	C14	1.428135
N4	C10	1.403589
N4	C13	1.382181
N5	C9	1.447632
N5	C14	1.327651
N5	H28	1.020285
N6	C12	1.377602
N6	C13	1.341644
N6	H39	1.010791
N7	C20	1.356924
N7	C13	1.303223
C8	C11	1.527662
C8	C9	1.524485
C8	H23	1.094214
C8	H22	1.093433
C9	H24	1.091904
C9	H25	1.088369
C10	C12	1.393672
C10	C15	1.386743
C11	C17	1.522321
C11	H27	1.094034
C11	H26	1.093067
C12	C16	1.381542
C15	C18	1.390146
C15	H29	1.076898
C16	C19	1.387202
C16	H30	1.081617
C17	H32	1.092380
C17	H31	1.091778
C17	H33	1.090718
C18	C19	1.392183
C18	H34	1.081784
C19	H35	1.081683
C21	H38	1.091612
C21	H37	1.090775
C21	H36	1.087471

Solvation input


CPCM Dielectric	-0.02404480Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20550344	Eh
Nuclear Repulsion	1721.98507812	Eh
Electronic Energy	-2711.19058156	Eh
One Electron Energy	-4766.74107748	Eh
Two Electron Energy	2055.55049592	Eh
Potential Energy	-1974.23571319	Eh
Kinetic Energy	985.03020974	Eh
Virial Ratio	2.00423875
Dispersion correction	-0.017746702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05449	-21.81835	0.23614
y	-4.99090	6.03910	1.04820
z	-1.03121	1.19166	0.16045
μ [Debye]			2.76137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20550344	Eh
Final Single Point Energy	-989.22325014
CPCM Dielectric	-0.0240448	Eh
Nuclear Repulsion	1721.98507812	Eh
Dispersion correction	-0.017746702	Eh

Report data

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