pretilachlor_CONF660_gas

Title:	pretilachlor_CONF660_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366511
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_CONF660_gas
Cl	-1.598937	-1.280809	2.910548
O	2.971286	-0.087665	-2.086367
O	0.920609	-2.369803	0.791834
N	0.026612	-0.399974	0.142853
C	-1.098901	0.462994	0.011397
C	-2.038282	0.240364	-1.002010
C	-1.225157	1.541484	0.901622
C	1.324348	0.064494	-0.328346
C	-1.932136	-0.891016	-1.993860
C	-0.194997	1.794448	1.974101
C	1.670067	-0.455878	-1.723865
C	-3.130400	1.099313	-1.090518
C	-2.319784	2.384157	0.761128
C	-0.037664	-1.631338	0.721385
C	-3.270628	2.162930	-0.221389
C	-1.836273	-0.408566	-3.439583
C	-0.744871	2.395892	3.261040
C	3.960682	-0.996538	-1.659886
C	-1.372828	-2.053625	1.314940
C	5.326421	-0.358485	-1.809057
C	5.517099	0.869405	-0.929783
H	1.310969	1.154498	-0.345432
H	2.090366	-0.239463	0.386945
H	-2.809595	-1.537295	-1.893412
H	-1.070509	-1.520670	-1.775538
H	0.310913	0.861322	2.219427
H	0.581247	2.454877	1.572106
H	1.532064	-1.543943	-1.761784
H	0.989979	-0.014505	-2.457042
H	-3.879867	0.929096	-1.854119
H	-2.444790	3.220339	1.435709
H	-4.124774	2.821958	-0.305021
H	-2.715126	0.162076	-3.738116
H	-1.746169	-1.254097	-4.121480
H	-0.966903	0.232572	-3.585306
H	-1.561630	1.792125	3.655681
H	-1.110586	3.414038	3.128920
H	0.037626	2.435003	4.018220
H	3.808160	-1.292465	-0.612228
H	3.907077	-1.919681	-2.254478
H	-1.347416	-3.128623	1.471241
H	-2.231624	-1.793387	0.701266
H	6.074033	-1.115523	-1.557739
H	5.492774	-0.100094	-2.858002
H	5.363492	0.626206	0.123566
H	4.816822	1.660215	-1.194267
H	6.525517	1.271208	-1.028060

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	1.787270
O2	C11	1.400057
O2	C18	1.409553
O3	C14	1.211850
N4	C14	1.362016
N4	C8	1.456667
N4	C5	1.424350
C5	C6	1.399641
C5	C7	1.404130
C6	C12	1.392246
C6	C9	1.508328
C7	C10	1.508453
C7	C13	1.388540
C8	H22	1.090220
C8	H23	1.091245
C8	C11	1.528981
C9	H24	1.094395
C9	C16	1.527109
C9	H25	1.089279
C10	H27	1.095592
C10	H26	1.089428
C10	C17	1.523256
C11	H28	1.097437
C11	H29	1.093105
C12	C15	1.380699
C12	H30	1.083403
C13	H31	1.081613
C13	C15	1.385058
C14	C19	1.520953
C15	H32	1.082071
C16	H35	1.089999
C16	H34	1.089966
C16	H33	1.089558
C17	H37	1.089874
C17	H36	1.089666
C17	H38	1.089565
C18	H40	1.099366
C18	C20	1.514796
C18	H39	1.099283
C19	H41	1.086599
C19	H42	1.087129
C20	H44	1.093035
C20	H43	1.093248
C20	C21	1.522233
C21	H46	1.088908
C21	H47	1.089959
C21	H45	1.091918

Total SCF energy

	Value	Units
Total Energy	-1328.97159378	Eh
Nuclear Repulsion	1948.71147402	Eh
Electronic Energy	-3277.68306780	Eh
One Electron Energy	-5688.38798142	Eh
Two Electron Energy	2410.70491362	Eh
Potential Energy	-2653.26411063	Eh
Kinetic Energy	1324.29251684	Eh
Virial Ratio	2.00353327
Dispersion correction	-0.026221971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54637	-18.29266	-0.74629
y	9.37893	-8.86706	0.51187
z	-16.41397	15.83957	-0.57440
μ [Debye]			2.72446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97159378	Eh
Final Single Point Energy	-1328.99781575
Nuclear Repulsion	1948.71147402	Eh
Dispersion correction	-0.026221971	Eh

Report data

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