benomyl_CONF3_water

Title:	benomyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397164
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF3_water
O	-0.368370	-2.601022	-0.731732
O	2.520742	2.828152	-0.091629
O	0.447316	3.513444	0.394417
N	-0.699587	-0.385009	-0.373619
N	1.388782	-1.192845	-1.025438
N	-1.426742	1.599673	0.209037
N	0.916599	1.330326	-0.227344
C	3.482469	-2.090390	-0.089029
C	2.424206	-2.196832	-1.179917
C	-2.086908	-0.494987	-0.174769
C	2.961927	-2.247732	1.335322
C	-2.528945	0.773872	0.190968
C	-0.320134	0.922291	-0.127042
C	0.131340	-1.490185	-0.716248
C	-2.991538	-1.540963	-0.284175
C	-3.853227	1.057596	0.461688
C	2.318372	-3.597306	1.619945
C	-4.326279	-1.262926	-0.012626
C	-4.755122	0.009733	0.354889
C	1.213175	2.624321	0.052975
C	3.007843	4.140378	0.171892
H	3.990505	-1.126016	-0.182641
H	4.239840	-2.852912	-0.292056
H	1.965077	-3.182797	-1.191059
H	2.898717	-2.063153	-2.153521
H	3.802026	-2.102106	2.018881
H	2.253794	-1.445189	1.562188
H	1.679411	-0.226931	-0.881738
H	-2.696319	-2.536972	-0.565552
H	-4.166086	2.053696	0.742232
H	2.998662	-4.418193	1.384689
H	2.050677	-3.685753	2.673499
H	1.405718	-3.750598	1.043466
H	-5.047663	-2.064657	-0.090930
H	-5.802340	0.185305	0.558915
H	4.079785	4.098722	0.000439
H	2.569062	4.877702	-0.500473
H	2.824636	4.439888	1.203883
H	-1.404883	2.583467	0.440239

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	1.218158
O2	C21	1.424306
O2	C20	1.331236
O3	C20	1.222155
N4	C14	1.424517
N4	C10	1.405808
N4	C13	1.383408
N5	H28	1.018874
N5	C9	1.450502
N5	C14	1.328597
N6	H39	1.010833
N6	C13	1.340290
N6	C12	1.377362
N7	C20	1.356819
N7	C13	1.306163
C8	H22	1.094021
C8	C11	1.524630
C8	C9	1.523577
C8	H23	1.093742
C9	H24	1.087681
C9	H25	1.091300
C10	C15	1.387224
C10	C12	1.392538
C11	C17	1.522013
C11	H26	1.092807
C11	H27	1.094073
C12	C16	1.381127
C15	C18	1.390172
C15	H29	1.076272
C16	H30	1.081111
C16	C19	1.386664
C17	H31	1.091785
C17	H32	1.090623
C17	H33	1.090304
C18	C19	1.392349
C18	H34	1.081341
C19	H35	1.081257
C21	H36	1.086366
C21	H38	1.090081
C21	H37	1.090069

Solvation input


CPCM Dielectric	-0.02969988Eh
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	-989.19713649	Eh
Nuclear Repulsion	1716.66007840	Eh
Electronic Energy	-2705.85721489	Eh
One Electron Energy	-4756.24920069	Eh
Two Electron Energy	2050.39198580	Eh
Potential Energy	-1974.22554741	Eh
Kinetic Energy	985.02841092	Eh
Virial Ratio	2.00423209
Dispersion correction	-0.017104123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70918	-16.59108	0.11809
y	-10.61806	11.71947	1.10141
z	5.49504	-5.28106	0.21397
μ [Debye]			2.86766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19713649	Eh
Final Single Point Energy	-989.21424061
CPCM Dielectric	-0.02969988	Eh
Nuclear Repulsion	1716.6600784	Eh
Dispersion correction	-0.017104123	Eh

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