pretilachlor_CONF298_gas

Title:	pretilachlor_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366578
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_CONF298_gas
Cl	-1.901261	-1.269272	2.869857
O	2.178396	0.353505	-1.145393
O	-0.260328	-3.519809	0.868385
N	0.028063	-1.414727	0.088836
C	-0.465004	-0.082161	-0.040550
C	-1.342888	0.226530	-1.084038
C	-0.051745	0.889123	0.882787
C	1.368835	-1.761042	-0.380777
C	-1.817074	-0.801030	-2.082921
C	0.949424	0.554650	1.956625
C	1.840931	-0.936882	-1.557726
C	-1.830150	1.528672	-1.175574
C	-0.561689	2.173112	0.753150
C	-0.680612	-2.392879	0.721336
C	-1.446125	2.492394	-0.265095
C	-1.605829	-0.390330	-3.537864
C	0.913298	1.451556	3.185538
C	2.298211	1.281019	-2.191102
C	-2.056490	-2.021757	1.256280
C	2.563046	2.656040	-1.612384
C	3.855021	2.744362	-0.811859
H	2.095399	-1.684779	0.434071
H	1.352712	-2.808188	-0.681483
H	-2.884309	-0.986672	-1.921832
H	-1.321263	-1.756047	-1.911369
H	0.806909	-0.476901	2.278623
H	1.945845	0.593584	1.506788
H	2.710087	-1.447009	-1.999281
H	1.064687	-0.918392	-2.335930
H	-2.528067	1.785107	-1.963075
H	-0.273890	2.940958	1.458214
H	-1.839846	3.497658	-0.342158
H	-0.551622	-0.207648	-3.747945
H	-2.150512	0.517970	-3.793660
H	-1.948640	-1.176026	-4.210861
H	-0.083529	1.478304	3.626225
H	1.214556	2.476018	2.966167
H	1.600498	1.074186	3.941947
H	3.113793	0.995486	-2.874332
H	1.373427	1.304291	-2.786653
H	-2.625914	-2.939413	1.378752
H	-2.608507	-1.328336	0.627760
H	2.593094	3.364708	-2.444060
H	1.711471	2.944252	-0.991198
H	4.718974	2.471282	-1.420454
H	3.836393	2.081360	0.052033
H	4.019273	3.758205	-0.446628

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	1.787165
O2	C11	1.396066
O2	C18	1.402906
O3	C14	1.211707
N4	C8	1.462238
N4	C14	1.363473
N4	C5	1.426740
C5	C7	1.402400
C5	C6	1.398155
C6	C12	1.393333
C6	C9	1.509470
C7	C13	1.387615
C7	C10	1.505769
C8	H23	1.089587
C8	H22	1.094390
C8	C11	1.512390
C9	C16	1.526486
C9	H25	1.089640
C9	H24	1.095173
C10	H26	1.089996
C10	H27	1.093949
C10	C17	1.521832
C11	H29	1.099317
C11	H28	1.100287
C12	C15	1.380292
C12	H30	1.083053
C13	C15	1.385998
C13	H31	1.081449
C14	C19	1.522149
C15	H32	1.082363
C16	H33	1.090348
C16	H35	1.089845
C16	H34	1.089550
C17	H38	1.089407
C17	H37	1.090139
C17	H36	1.090222
C18	C20	1.515168
C18	H40	1.100204
C18	H39	1.101593
C19	H42	1.086551
C19	H41	1.086893
C20	H44	1.092757
C20	H43	1.093068
C20	C21	1.522446
C21	H46	1.089141
C21	H47	1.090069
C21	H45	1.091501

Total SCF energy

	Value	Units
Total Energy	-1328.96992551	Eh
Nuclear Repulsion	2034.14281894	Eh
Electronic Energy	-3363.11274444	Eh
One Electron Energy	-5859.45246975	Eh
Two Electron Energy	2496.33972531	Eh
Potential Energy	-2653.27786295	Eh
Kinetic Energy	1324.30793745	Eh
Virial Ratio	2.00352032
Dispersion correction	-0.029952662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80023	-16.83442	-0.03418
y	16.86131	-15.74262	1.11870
z	-19.30249	17.94564	-1.35686
μ [Debye]			4.47075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96992551	Eh
Final Single Point Energy	-1328.99987817
Nuclear Repulsion	2034.14281894	Eh
Dispersion correction	-0.029952662	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License