pretilachlor_CONF478_gas

Title:	pretilachlor_CONF478_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366547
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_CONF478_gas
Cl	-2.055193	-2.451806	1.349123
O	2.596297	0.860832	-0.961605
O	1.092159	-2.441895	0.038106
N	0.068446	-0.482651	-0.425194
C	-0.962570	0.460255	-0.129375
C	-2.202248	0.315999	-0.774021
C	-0.724217	1.507216	0.765719
C	0.720537	-0.396783	-1.730077
C	-2.443736	-0.807837	-1.752144
C	0.588763	1.708635	1.475209
C	2.232702	-0.266247	-1.707375
C	-3.198132	1.244049	-0.500888
C	-1.759587	2.402949	1.022142
C	0.305463	-1.573038	0.350365
C	-2.982174	2.278980	0.394020
C	-3.894721	-1.247388	-1.889185
C	1.268270	3.019167	1.086418
C	3.977338	1.116866	-0.920329
C	-0.469146	-1.686394	1.655417
C	4.802999	0.065619	-0.187843
C	4.286521	-0.249973	1.207765
H	0.473974	-1.276053	-2.332776
H	0.295861	0.472051	-2.233116
H	-1.853543	-1.676819	-1.461202
H	-2.065800	-0.509814	-2.736131
H	0.409631	1.701965	2.555079
H	1.273483	0.890526	1.265617
H	2.682250	-1.181771	-1.316078
H	2.561560	-0.167598	-2.754558
H	-4.163609	1.155752	-0.979877
H	-1.597479	3.209741	1.726975
H	-3.774240	2.986172	0.603251
H	-3.959006	-2.122426	-2.535163
H	-4.529233	-0.478880	-2.330427
H	-4.313681	-1.517513	-0.919970
H	0.663310	3.886819	1.351119
H	1.453549	3.050751	0.014744
H	2.226478	3.117833	1.597960
H	4.376152	1.252020	-1.937247
H	4.079583	2.076178	-0.406650
H	-0.654877	-0.736407	2.148849
H	0.086548	-2.342303	2.320276
H	4.868724	-0.855210	-0.773506
H	5.826155	0.448396	-0.130455
H	4.971576	-0.912853	1.736141
H	3.317638	-0.747639	1.174619
H	4.176096	0.656338	1.806588

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	1.787517
O2	C18	1.405180
O2	C11	1.399529
O3	C14	1.212975
N4	C5	1.428137
N4	C14	1.358901
N4	C8	1.461272
C5	C7	1.397903
C5	C6	1.404699
C6	C12	1.388403
C6	C9	1.509321
C7	C13	1.392868
C7	C10	1.505942
C8	C11	1.517959
C8	H22	1.094146
C8	H23	1.090078
C9	H25	1.095392
C9	H24	1.090002
C9	C16	1.522282
C10	H26	1.094647
C10	C17	1.526559
C10	H27	1.087232
C11	H29	1.102031
C11	H28	1.092424
C12	H30	1.081375
C12	C15	1.385128
C13	H31	1.083504
C13	C15	1.380081
C14	C19	1.521851
C15	H32	1.082251
C16	H35	1.089896
C16	H33	1.089547
C16	H34	1.089910
C17	H36	1.090350
C17	H38	1.090675
C17	H37	1.088031
C18	H40	1.092977
C18	H39	1.100655
C18	C20	1.524261
C19	H42	1.086761
C19	H41	1.086484
C20	H44	1.093919
C20	H43	1.093274
C20	C21	1.521207
C21	H45	1.089904
C21	H46	1.089727
C21	H47	1.091871

Total SCF energy

	Value	Units
Total Energy	-1328.97135215	Eh
Nuclear Repulsion	2005.93373921	Eh
Electronic Energy	-3334.90509136	Eh
One Electron Energy	-5803.30587003	Eh
Two Electron Energy	2468.40077867	Eh
Potential Energy	-2653.26456918	Eh
Kinetic Energy	1324.29321703	Eh
Virial Ratio	2.00353255
Dispersion correction	-0.028915543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70604	-18.49314	0.21290
y	14.01844	-12.94967	1.06877
z	-6.30558	6.03961	-0.26597
μ [Debye]			2.85126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97135215	Eh
Final Single Point Energy	-1329.00026769
Nuclear Repulsion	2005.93373921	Eh
Dispersion correction	-0.028915543	Eh

Report data

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