etobenzanid_CONF99_water

Title:	etobenzanid_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379422
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF99_water
Cl	-2.537585	-1.860179	0.432930
Cl	-5.595264	-1.699348	0.900766
O	5.049535	0.118922	-1.230851
O	5.819241	-0.694523	0.741509
O	-0.668015	2.741563	-1.055856
N	-1.258932	0.663634	-0.337352
C	1.049433	1.138145	-0.829967
C	3.740362	0.402858	-1.038129
C	-2.627982	0.795760	-0.130647
C	1.917156	1.835266	-1.673274
C	1.562943	0.080872	-0.083214
C	-0.360077	1.600503	-0.749530
C	3.240904	1.469005	-1.786187
C	2.896403	-0.285897	-0.171314
C	-3.352329	-0.350095	0.237999
C	-3.326462	1.997175	-0.260676
C	5.620455	-0.996634	-0.606288
C	-4.722546	-0.283552	0.455216
C	-4.691683	2.042667	-0.037931
C	-5.405138	0.912389	0.316830
C	6.427572	-1.765971	1.445386
C	6.478150	-1.426705	2.914658
H	1.554132	2.666388	-2.262419
H	0.946706	-0.465172	0.620121
H	3.899012	2.005963	-2.457074
H	3.247445	-1.096860	0.450221
H	-0.893941	-0.268863	-0.215516
H	-2.811491	2.900377	-0.536879
H	4.989245	-1.888538	-0.730328
H	6.571110	-1.166728	-1.123431
H	-5.209606	2.985545	-0.146801
H	-6.471698	0.955263	0.485177
H	5.858786	-2.691771	1.293057
H	7.438562	-1.943942	1.058403
H	6.969268	-2.234407	3.456675
H	5.478140	-1.305195	3.331339
H	7.043335	-0.512485	3.097458

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.726893
Cl2	C18	1.721810
O3	C17	1.400176
O3	C8	1.353401
O4	C17	1.395473
O4	C21	1.418982
O5	C12	1.220934
N6	H27	1.008768
N6	C9	1.390857
N6	C12	1.362187
C7	C11	1.392537
C7	C12	1.485585
C7	C10	1.396455
C8	C14	1.392127
C8	C13	1.394890
C9	C15	1.404835
C9	C16	1.395772
C10	C13	1.378117
C10	H23	1.081500
C11	C14	1.385784
C11	H24	1.082863
C13	H25	1.082367
C14	H26	1.080369
C15	C18	1.388923
C16	H28	1.075759
C16	C19	1.384021
C17	H30	1.095497
C17	H29	1.099684
C18	C20	1.383964
C19	H31	1.081257
C19	C20	1.382896
C20	H32	1.080615
C21	H33	1.097191
C21	C22	1.508781
C21	H34	1.097055
C22	H35	1.089661
C22	H36	1.090141
C22	H37	1.090251

Solvation input


CPCM Dielectric	-0.03338619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.68077998	Eh
Nuclear Repulsion	1916.72015770	Eh
Electronic Energy	-3736.40093768	Eh
One Electron Energy	-6304.51516889	Eh
Two Electron Energy	2568.11423121	Eh
Potential Energy	-3634.19013425	Eh
Kinetic Energy	1814.50935427	Eh
Virial Ratio	2.00285004
Dispersion correction	-0.015196889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.36228	-46.15661	1.20567
y	2.82163	-4.82936	-2.00773
z	4.10706	-3.67454	0.43252
μ [Debye]			6.05338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68077998	Eh
Final Single Point Energy	-1819.69597687
CPCM Dielectric	-0.03338619	Eh
Nuclear Repulsion	1916.7201577	Eh
Dispersion correction	-0.015196889	Eh

Report data

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