pretilachlor_CONF631_gas

Title:	pretilachlor_CONF631_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366519
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_CONF631_gas
Cl	-2.372878	-2.248636	1.404427
O	2.474684	0.775517	-1.282563
O	0.882107	-2.698126	0.440120
N	0.073082	-0.738647	-0.337779
C	-0.797549	0.383130	-0.202652
C	-2.008701	0.373901	-0.911808
C	-0.425521	1.472148	0.594602
C	0.810204	-0.904698	-1.585452
C	-2.398599	-0.794813	-1.783106
C	0.865986	1.520617	1.371112
C	2.292554	-0.595736	-1.508164
C	-2.837754	1.483961	-0.813916
C	-1.290899	2.560270	0.663516
C	0.152918	-1.739526	0.579956
C	-2.482893	2.570953	-0.034245
C	-3.894932	-1.070914	-1.854833
C	0.687894	1.842552	2.852614
C	3.771034	1.246385	-1.545311
C	-0.742237	-1.635214	1.804179
C	4.859625	0.693952	-0.634525
C	4.593005	0.912561	0.846873
H	0.694650	-1.933095	-1.933140
H	0.353139	-0.252646	-2.329916
H	-1.902712	-1.697499	-1.428265
H	-2.016576	-0.625377	-2.795792
H	1.407265	0.582746	1.270963
H	1.515527	2.270516	0.913968
H	2.764739	-1.210095	-0.733372
H	2.738788	-0.896145	-2.469384
H	-3.778011	1.502141	-1.348256
H	-1.020278	3.418046	1.266559
H	-3.139893	3.428555	0.029012
H	-4.317339	-1.188193	-0.857262
H	-4.077831	-1.993049	-2.405737
H	-4.446155	-0.281052	-2.364581
H	0.256071	2.829669	3.015317
H	1.651805	1.825084	3.361734
H	0.039158	1.120814	3.351127
H	4.044012	1.047480	-2.593134
H	3.719425	2.332116	-1.429790
H	-0.860560	-0.624092	2.183251
H	-0.332781	-2.274453	2.581746
H	5.020185	-0.370093	-0.829467
H	5.793380	1.187370	-0.919667
H	3.718567	0.357753	1.185355
H	4.418092	1.967048	1.068026
H	5.440024	0.585388	1.449538

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	1.787478
O2	C18	1.404022
O2	C11	1.401571
O3	C14	1.212512
N4	C14	1.360283
N4	C5	1.426409
N4	C8	1.458633
C5	C6	1.403523
C5	C7	1.399992
C6	C12	1.388937
C6	C9	1.508997
C7	C13	1.391991
C7	C10	1.507749
C8	C11	1.516177
C8	H23	1.090095
C8	H22	1.091714
C9	H25	1.095529
C9	H24	1.089338
C9	C16	1.523282
C10	H27	1.092352
C10	C17	1.526502
C10	H26	1.087481
C11	H29	1.101505
C11	H28	1.095764
C12	C15	1.383967
C12	H30	1.081634
C13	C15	1.381244
C13	H31	1.082902
C14	C19	1.520166
C15	H32	1.082188
C16	H33	1.089647
C16	H34	1.089624
C16	H35	1.089758
C17	H36	1.089653
C17	H37	1.090244
C17	H38	1.090999
C18	C20	1.523070
C18	H39	1.100915
C18	H40	1.093078
C19	H41	1.086307
C19	H42	1.086688
C20	C21	1.520992
C20	H44	1.093922
C20	H43	1.093606
C21	H46	1.091534
C21	H47	1.089811
C21	H45	1.089506

Total SCF energy

	Value	Units
Total Energy	-1328.97056341	Eh
Nuclear Repulsion	1995.75266966	Eh
Electronic Energy	-3324.72323308	Eh
One Electron Energy	-5782.83782268	Eh
Two Electron Energy	2458.11458961	Eh
Potential Energy	-2653.26910519	Eh
Kinetic Energy	1324.29854177	Eh
Virial Ratio	2.00352792
Dispersion correction	-0.028194008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65492	-19.22913	0.42579
y	14.12608	-12.94873	1.17735
z	-4.70010	4.33858	-0.36152
μ [Debye]			3.31229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97056341	Eh
Final Single Point Energy	-1328.99875742
Nuclear Repulsion	1995.75266966	Eh
Dispersion correction	-0.028194008	Eh

Report data

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