pretilachlor_CONF238_gas

Title:	pretilachlor_CONF238_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366591
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF238_gas
Cl	-3.106601	-1.859586	0.568922
O	2.207973	0.007771	-1.284384
O	-0.161646	-3.326255	1.605814
N	0.222519	-1.317719	0.639507
C	-0.233144	-0.002203	0.333678
C	-0.817567	0.243531	-0.916914
C	-0.077606	1.013259	1.283363
C	1.509848	-1.792438	0.130989
C	-0.918939	-0.845115	-1.952425
C	0.546175	0.767146	2.636266
C	2.516525	-0.688397	-0.111204
C	-1.265172	1.529593	-1.186492
C	-0.547132	2.287250	0.972095
C	-0.528260	-2.198183	1.359279
C	-1.135170	2.543372	-0.250786
C	-2.062491	-0.692819	-2.945480
C	1.641811	1.763992	3.004614
C	2.674665	1.330484	-1.315036
C	-1.881324	-1.714181	1.861404
C	2.269830	1.977998	-2.623003
C	2.699352	3.436814	-2.677633
H	1.923497	-2.481338	0.867536
H	1.371327	-2.369084	-0.788940
H	-1.020392	-1.810202	-1.456255
H	0.032236	-0.885112	-2.491116
H	-0.235358	0.802902	3.402845
H	0.958629	-0.240378	2.684479
H	2.549614	-0.018032	0.758471
H	3.512038	-1.149109	-0.184950
H	-1.730671	1.748924	-2.137988
H	-0.456211	3.085517	1.698081
H	-1.499102	3.536882	-0.478542
H	-2.120060	-1.573715	-3.584236
H	-1.937052	0.167286	-3.603519
H	-3.019407	-0.590534	-2.433611
H	1.267866	2.784531	3.075403
H	2.443365	1.760438	2.265259
H	2.078007	1.511130	3.970710
H	2.251572	1.901584	-0.474590
H	3.770177	1.365113	-1.207234
H	-1.887892	-0.680899	2.197595
H	-2.187491	-2.366387	2.674941
H	2.710823	1.424142	-3.455385
H	1.185300	1.905590	-2.730900
H	2.233189	4.016358	-1.879314
H	2.416534	3.896670	-3.623806
H	3.780531	3.542709	-2.574434

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	C19	1.786884
O2	C11	1.398644
O2	C18	1.402965
O3	C14	1.211500
N4	C8	1.463272
N4	C14	1.362702
N4	C5	1.425392
C5	C7	1.399020
C5	C6	1.402111
C6	C12	1.388156
C6	C9	1.505892
C7	C13	1.392981
C7	C10	1.509974
C8	C11	1.513593
C8	H22	1.090041
C8	H23	1.094522
C9	H24	1.089895
C9	H25	1.093856
C9	C16	1.522190
C10	H27	1.089746
C10	C17	1.526368
C10	H26	1.095315
C11	H28	1.098553
C11	H29	1.099427
C12	C15	1.385711
C12	H30	1.081730
C13	C15	1.380878
C13	H31	1.082845
C14	C19	1.522225
C15	H32	1.082304
C16	H35	1.090028
C16	H33	1.089634
C16	H34	1.090198
C17	H38	1.089747
C17	H36	1.089195
C17	H37	1.090480
C18	H40	1.101348
C18	H39	1.100687
C18	C20	1.514577
C19	H41	1.086618
C19	H42	1.086717
C20	H43	1.092745
C20	H44	1.092287
C20	C21	1.521715
C21	H45	1.091097
C21	H46	1.089356
C21	H47	1.091243

Total SCF energy

	Value	Units
Total Energy	-1328.96960095	Eh
Nuclear Repulsion	2033.05960546	Eh
Electronic Energy	-3362.02920641	Eh
One Electron Energy	-5857.21147746	Eh
Two Electron Energy	2495.18227105	Eh
Potential Energy	-2653.27864807	Eh
Kinetic Energy	1324.30904711	Eh
Virial Ratio	2.00351923
Dispersion correction	-0.030023589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.67727	-20.95772	0.71954
y	21.30359	-19.69948	1.60411
z	-9.37273	9.45661	0.08388
μ [Debye]			4.47381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96960095	Eh
Final Single Point Energy	-1328.99962454
Nuclear Repulsion	2033.05960546	Eh
Dispersion correction	-0.030023589	Eh

Report data

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