pretilachlor_CONF1115_gas

Title:	pretilachlor_CONF1115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366666
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_CONF1115_gas
Cl	-2.774694	-2.427455	0.902487
O	3.362080	-0.055033	-1.006782
O	0.663541	-2.560078	1.088470
N	-0.045236	-0.593542	0.234534
C	-1.030389	0.433724	0.161092
C	-1.942616	0.415161	-0.906266
C	-1.063399	1.441359	1.129836
C	1.087214	-0.543029	-0.682374
C	-1.869389	-0.650844	-1.970834
C	-0.075805	1.530806	2.264498
C	2.394026	-0.162345	-0.002346
C	-2.900368	1.418636	-0.968312
C	-2.052315	2.417111	1.036688
C	-0.171650	-1.684365	1.040614
C	-2.962723	2.408175	-0.000842
C	-3.189811	-0.977321	-2.654059
C	0.840539	2.746951	2.140727
C	4.664682	0.119670	-0.516414
C	-1.430820	-1.783066	1.888269
C	5.620618	0.282128	-1.680953
C	5.329880	1.510338	-2.531741
H	1.204949	-1.509264	-1.176490
H	0.859875	0.195971	-1.450953
H	-1.470570	-1.568386	-1.539224
H	-1.141365	-0.342116	-2.728807
H	-0.621702	1.591889	3.210378
H	0.534452	0.630177	2.326090
H	2.277142	0.790139	0.535186
H	2.666913	-0.925362	0.736771
H	-3.620546	1.426055	-1.775046
H	-2.103887	3.193004	1.791505
H	-3.725834	3.173173	-0.059225
H	-3.952181	-1.247252	-1.923337
H	-3.059734	-1.823087	-3.328375
H	-3.571704	-0.149670	-3.251751
H	1.407905	2.720619	1.210416
H	1.551018	2.782099	2.966788
H	0.275366	3.678762	2.149426
H	4.719834	1.007434	0.134336
H	4.962603	-0.741961	0.099583
H	-1.758649	-0.834934	2.306768
H	-1.243651	-2.492476	2.689764
H	6.633553	0.340996	-1.273827
H	5.590547	-0.619815	-2.297999
H	4.340992	1.454996	-2.984145
H	6.058025	1.613128	-3.336326
H	5.370603	2.422774	-1.933472

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	1.786897
O2	C18	1.402767
O2	C11	1.399120
O3	C14	1.211077
N4	C8	1.457983
N4	C14	1.362219
N4	C5	1.425200
C5	C7	1.398171
C5	C6	1.404192
C6	C12	1.388561
C6	C9	1.508322
C7	C10	1.506918
C7	C13	1.392380
C8	C11	1.521551
C8	H23	1.090192
C8	H22	1.091615
C9	H24	1.089600
C9	H25	1.095379
C9	C16	1.522136
C10	H26	1.093812
C10	C17	1.527748
C10	H27	1.089651
C11	H29	1.096794
C11	H28	1.099922
C12	C15	1.385306
C12	H30	1.081449
C13	H31	1.083706
C13	C15	1.380359
C14	C19	1.521108
C15	H32	1.082113
C16	H35	1.089993
C16	H34	1.089469
C16	H33	1.089966
C17	H37	1.090134
C17	H36	1.089989
C17	H38	1.089848
C18	H40	1.100281
C18	C20	1.515374
C18	H39	1.102108
C19	H42	1.086595
C19	H41	1.086999
C20	H43	1.093277
C20	H44	1.093230
C20	C21	1.522126
C21	H47	1.091844
C21	H46	1.090008
C21	H45	1.088867

Total SCF energy

	Value	Units
Total Energy	-1328.97311932	Eh
Nuclear Repulsion	1934.00999152	Eh
Electronic Energy	-3262.98311085	Eh
One Electron Energy	-5659.02051088	Eh
Two Electron Energy	2396.03740003	Eh
Potential Energy	-2653.27256680	Eh
Kinetic Energy	1324.29944748	Eh
Virial Ratio	2.00352917
Dispersion correction	-0.025440027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.39252	-24.46956	-0.07705
y	18.11787	-16.73596	1.38191
z	-9.60197	9.86507	0.26310
μ [Debye]			3.58099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97311932	Eh
Final Single Point Energy	-1328.99855935
Nuclear Repulsion	1934.00999152	Eh
Dispersion correction	-0.025440027	Eh

Report data

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