benomyl_CONF83_water

Title:	benomyl_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251791
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_CONF83_water
O	-0.526427	-2.527920	-0.208659
O	2.405562	2.909490	-0.071365
O	0.313748	3.683032	0.116592
N	-0.847351	-0.278031	-0.195503
N	1.279825	-1.184665	-0.493487
N	-1.583110	1.774629	0.023623
N	0.784295	1.427821	-0.138971
C	3.151063	-2.196125	0.748703
C	2.286694	-2.226798	-0.505036
C	-2.249074	-0.346951	-0.127106
C	4.316174	-3.178580	0.694674
C	-2.696852	0.964167	0.009725
C	-0.463601	1.046942	-0.102010
C	-0.009741	-1.427655	-0.291863
C	-3.159133	-1.391657	-0.187343
C	-4.035635	1.291530	0.099539
C	3.893677	-4.641000	0.662249
C	-4.508687	-1.069575	-0.098707
C	-4.944419	0.244925	0.044319
C	1.084414	2.745676	-0.019585
C	2.898061	4.240609	0.047087
H	2.527548	-2.404373	1.623421
H	3.544036	-1.183850	0.878956
H	1.793363	-3.188931	-0.622510
H	2.912499	-2.084695	-1.388478
H	4.938058	-2.955767	-0.177592
H	4.950541	-3.009321	1.567607
H	1.581801	-0.212557	-0.461270
H	-2.853853	-2.417819	-0.298951
H	-4.354658	2.319242	0.206350
H	3.251969	-4.884963	1.511256
H	3.347386	-4.895252	-0.247135
H	4.761816	-5.299639	0.708086
H	-5.236003	-1.868617	-0.143035
H	-6.003123	0.454507	0.111464
H	2.629159	4.687583	1.004442
H	3.980081	4.165212	-0.015606
H	2.540429	4.878495	-0.761437
H	-1.567524	2.780876	0.110609

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	1.218388
O2	C21	1.424242
O2	C20	1.332272
O3	C20	1.221109
N4	C14	1.425662
N4	C10	1.405082
N4	C13	1.382591
N5	C9	1.449124
N5	C14	1.327658
N5	H28	1.018441
N6	C12	1.377484
N6	C13	1.341124
N6	H39	1.010120
N7	C20	1.356859
N7	C13	1.305251
C8	C11	1.524999
C8	C9	1.523134
C8	H22	1.094198
C8	H23	1.093661
C9	H25	1.091923
C9	H24	1.087601
C10	C12	1.392213
C10	C15	1.386812
C11	C17	1.522573
C11	H26	1.094182
C11	H27	1.092283
C12	C16	1.381149
C15	C18	1.390284
C15	H29	1.076411
C16	C19	1.387198
C16	H30	1.081377
C17	H31	1.091842
C17	H32	1.090897
C17	H33	1.090675
C18	C19	1.392203
C18	H34	1.081398
C19	H35	1.081336
C21	H36	1.090240
C21	H38	1.090188
C21	H37	1.086454

Solvation input


CPCM Dielectric	-0.03070063Eh
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	-989.19755253	Eh
Nuclear Repulsion	1675.59037125	Eh
Electronic Energy	-2664.78792378	Eh
One Electron Energy	-4674.04163306	Eh
Two Electron Energy	2009.25370927	Eh
Potential Energy	-1974.22511627	Eh
Kinetic Energy	985.02756373	Eh
Virial Ratio	2.00423337
Dispersion correction	-0.015549645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39211	-21.24603	0.14608
y	-14.27648	15.37219	1.09572
z	3.29110	-3.29523	-0.00413
μ [Debye]			2.80975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19755253	Eh
Final Single Point Energy	-989.21310218
CPCM Dielectric	-0.03070063	Eh
Nuclear Repulsion	1675.59037125	Eh
Dispersion correction	-0.015549645	Eh

Report data

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