benomyl_CONF17_water

Title:	benomyl_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251846
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF17_water
O	-0.541284	-2.635842	0.656445
O	2.528386	2.701689	0.230078
O	0.502081	3.465691	-0.335163
N	-0.805162	-0.400525	0.351361
N	1.225067	-1.277163	1.089095
N	-1.446366	1.609877	-0.239678
N	0.869126	1.261832	0.281624
C	3.295008	-2.326559	0.252092
C	2.210917	-2.314903	1.320197
C	-2.187009	-0.463541	0.106452
C	2.789896	-2.644898	-1.148551
C	-2.575334	0.820703	-0.265110
C	-0.374346	0.894523	0.131384
C	-0.019038	-1.536665	0.702541
C	-3.126610	-1.480132	0.188370
C	-3.881184	1.146365	-0.575378
C	3.914021	-2.656597	-2.173849
C	-4.443482	-1.159308	-0.121083
C	-4.818904	0.127002	-0.499031
C	1.221008	2.547045	0.026312
C	3.070280	3.999274	0.003822
H	4.042246	-3.067290	0.550238
H	3.810276	-1.360263	0.248963
H	2.662090	-2.148505	2.299221
H	1.709273	-3.279505	1.365360
H	2.285825	-3.615705	-1.142029
H	2.037267	-1.911212	-1.450714
H	1.550582	-0.317680	0.983479
H	-2.868251	-2.484157	0.478414
H	-4.154095	2.152531	-0.862569
H	4.671502	-3.402087	-1.924682
H	3.542978	-2.886132	-3.173220
H	4.412740	-1.686762	-2.223428
H	-5.193042	-1.936770	-0.065041
H	-5.853340	0.336349	-0.734390
H	2.936253	4.319116	-1.029764
H	2.633225	4.742600	0.670831
H	4.133367	3.918988	0.213236
H	-1.389275	2.593368	-0.462533

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	1.217808
O2	C21	1.424278
O2	C20	1.332168
O3	C20	1.221241
N4	C14	1.425529
N4	C10	1.404796
N4	C13	1.382440
N5	C9	1.449901
N5	C14	1.328368
N5	H28	1.018687
N6	C12	1.377683
N6	C13	1.341136
N6	H39	1.010039
N7	C20	1.356753
N7	C13	1.305263
C8	C11	1.522589
C8	C9	1.521919
C8	H23	1.095098
C8	H22	1.093590
C9	H24	1.090749
C9	H25	1.088184
C10	C12	1.392170
C10	C15	1.386729
C11	C17	1.521522
C11	H26	1.093890
C11	H27	1.093640
C12	C16	1.381147
C15	C18	1.390267
C15	H29	1.076541
C16	C19	1.387173
C16	H30	1.081355
C17	H33	1.091677
C17	H31	1.091612
C17	H32	1.090459
C18	C19	1.392257
C18	H34	1.081401
C19	H35	1.081332
C21	H36	1.090212
C21	H37	1.090161
C21	H38	1.086487

Solvation input


CPCM Dielectric	-0.03058575Eh
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	-989.19816341	Eh
Nuclear Repulsion	1702.70056182	Eh
Electronic Energy	-2691.89872523	Eh
One Electron Energy	-4728.30540446	Eh
Two Electron Energy	2036.40667923	Eh
Potential Energy	-1974.23088334	Eh
Kinetic Energy	985.03271994	Eh
Virial Ratio	2.00422874
Dispersion correction	-0.016302748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.73213	-19.62465	0.10748
y	-9.49912	10.56416	1.06504
z	-5.77549	5.69030	-0.08519
μ [Debye]			2.72947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19816341	Eh
CPCM Dielectric	-0.03058575	Eh
Nuclear Repulsion	1702.70056182	Eh
Dispersion correction	-0.016302748	Eh

Report data

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