pretilachlor_CONF649_gas

Title:	pretilachlor_CONF649_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366513
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_CONF649_gas
Cl	-1.941045	-1.590862	2.731572
O	3.335882	0.612038	-1.013870
O	1.049737	-2.355716	1.073964
N	0.156159	-0.354981	0.521889
C	-0.984558	0.437246	0.205925
C	-1.653140	0.251201	-1.012456
C	-1.412510	1.404711	1.124497
C	1.477218	0.239845	0.380378
C	-1.228302	-0.768921	-2.040664
C	-0.716556	1.653983	2.436269
C	2.054849	0.049007	-1.012586
C	-2.776970	1.027810	-1.276384
C	-2.529431	2.169112	0.810478
C	0.073550	-1.657522	0.913813
C	-3.215018	1.980100	-0.375379
C	-0.936763	-0.162433	-3.411435
C	-0.007898	3.006868	2.481304
C	3.889630	0.801986	-2.289967
C	-1.316450	-2.215162	1.179028
C	4.158272	-0.482573	-3.061926
C	5.024584	-1.475668	-2.302331
H	1.400214	1.305467	0.595309
H	2.148410	-0.200504	1.117206
H	-2.019943	-1.517470	-2.147589
H	-0.347777	-1.315226	-1.705946
H	-1.462524	1.614767	3.233528
H	-0.008942	0.856849	2.659077
H	2.075849	-1.021319	-1.256240
H	1.408137	0.543505	-1.753197
H	-3.320110	0.879858	-2.201913
H	-2.877677	2.910549	1.519794
H	-4.093501	2.572101	-0.595825
H	-0.603202	-0.931670	-4.107753
H	-0.156222	0.595778	-3.350952
H	-1.817024	0.310856	-3.845216
H	0.479663	3.153668	3.445013
H	-0.705366	3.831768	2.334900
H	0.756638	3.088865	1.708524
H	3.245472	1.460464	-2.892736
H	4.830365	1.334036	-2.127608
H	-1.235271	-3.295073	1.265629
H	-2.043669	-1.964860	0.410506
H	3.216156	-0.956262	-3.353900
H	4.645955	-0.201062	-3.999551
H	4.552311	-1.796357	-1.374509
H	5.990810	-1.040473	-2.042680
H	5.214503	-2.366490	-2.900476

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	1.786131
O2	C11	1.399304
O2	C18	1.403973
O3	C14	1.210811
N4	C14	1.362733
N4	C8	1.455692
N4	C5	1.424322
C5	C7	1.401037
C5	C6	1.402165
C6	C9	1.509420
C6	C12	1.391321
C7	C13	1.389399
C7	C10	1.505734
C8	H23	1.089643
C8	C11	1.520008
C8	H22	1.089805
C9	H25	1.088949
C9	C16	1.527035
C9	H24	1.094739
C10	H27	1.088937
C10	H26	1.092533
C10	C17	1.527914
C11	H29	1.100577
C11	H28	1.097910
C12	C15	1.382227
C12	H30	1.083280
C13	H31	1.083574
C13	C15	1.382755
C14	C19	1.520987
C15	H32	1.082032
C16	H33	1.089884
C16	H35	1.089508
C16	H34	1.089856
C17	H38	1.090150
C17	H36	1.089955
C17	H37	1.090117
C18	H40	1.092895
C18	H39	1.100847
C18	C20	1.522557
C19	H41	1.086415
C19	H42	1.087256
C20	H44	1.093720
C20	H43	1.094172
C20	C21	1.521091
C21	H46	1.091057
C21	H47	1.089684
C21	H45	1.089375

Total SCF energy

	Value	Units
Total Energy	-1328.97104054	Eh
Nuclear Repulsion	1958.73682538	Eh
Electronic Energy	-3287.70786592	Eh
One Electron Energy	-5708.38615507	Eh
Two Electron Energy	2420.67828915	Eh
Potential Energy	-2653.28107077	Eh
Kinetic Energy	1324.31003024	Eh
Virial Ratio	2.00351958
Dispersion correction	-0.026577990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.14120	-19.88117	-0.73997
y	9.93073	-9.11817	0.81256
z	-23.44760	22.21670	-1.23091
μ [Debye]			4.19430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97104054	Eh
Final Single Point Energy	-1328.99761853
Nuclear Repulsion	1958.73682538	Eh
Dispersion correction	-0.026577990	Eh

Report data

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