pretilachlor_CONF1559_gas

Title:	pretilachlor_CONF1559_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366635
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_CONF1559_gas
Cl	-1.260297	-3.189837	2.419365
O	3.035107	0.912205	-1.190488
O	0.661212	-2.282941	0.458932
N	-0.210942	-0.267335	-0.058620
C	-1.332230	0.612239	-0.029674
C	-2.394203	0.397766	-0.916864
C	-1.344151	1.686752	0.867071
C	0.870626	0.019975	-0.994048
C	-2.387782	-0.711502	-1.934963
C	-0.196324	1.976170	1.794851
C	2.251492	0.104184	-0.350975
C	-3.477747	1.268359	-0.879008
C	-2.445492	2.535502	0.870752
C	-0.218060	-1.466975	0.589982
C	-3.507703	2.329164	0.008632
C	-1.967089	-0.218494	-3.318893
C	0.757233	3.024156	1.220104
C	4.361526	1.081023	-0.758038
C	-1.423845	-1.691332	1.499873
C	5.232370	-0.159955	-0.908959
C	5.262610	-0.698631	-2.331517
H	0.881621	-0.720590	-1.799139
H	0.645004	0.986218	-1.445011
H	-3.391233	-1.139041	-1.998898
H	-1.731309	-1.527503	-1.630973
H	-0.592616	2.338160	2.746324
H	0.356693	1.063947	2.022035
H	2.174287	0.546051	0.653724
H	2.672726	-0.897081	-0.229454
H	-4.309279	1.106806	-1.554876
H	-2.469314	3.366482	1.565778
H	-4.360631	2.994568	0.030206
H	-0.959840	0.196729	-3.305358
H	-2.637599	0.560899	-3.681105
H	-1.981249	-1.034723	-4.041193
H	1.194455	2.701288	0.275543
H	1.575505	3.224069	1.912348
H	0.239384	3.965589	1.035185
H	4.772814	1.888155	-1.369956
H	4.385049	1.425489	0.286968
H	-2.342068	-1.746079	0.914308
H	-1.542755	-0.864218	2.199812
H	6.243189	0.111160	-0.591035
H	4.908925	-0.943929	-0.218803
H	5.911421	-1.570647	-2.409978
H	5.632986	0.053028	-3.031288
H	4.269466	-0.995096	-2.667360

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	1.765710
O2	C18	1.405311
O2	C11	1.404184
O3	C14	1.206687
N4	C14	1.363771
N4	C5	1.425403
N4	C8	1.458548
C5	C6	1.400318
C5	C7	1.399597
C6	C12	1.390479
C6	C9	1.505670
C7	C10	1.504010
C7	C13	1.390447
C8	C11	1.525590
C8	H22	1.093951
C8	H23	1.089908
C9	H24	1.092608
C9	C16	1.528169
C9	H25	1.090516
C10	C17	1.529013
C10	H27	1.090684
C10	H26	1.092422
C11	H29	1.093040
C11	H28	1.100285
C12	C15	1.383513
C12	H30	1.083671
C13	C15	1.383517
C13	H31	1.083585
C14	C19	1.527140
C15	H32	1.081995
C16	H33	1.089561
C16	H35	1.090022
C16	H34	1.090062
C17	H37	1.090292
C17	H38	1.090256
C17	H36	1.089772
C18	H40	1.100567
C18	H39	1.093190
C18	C20	1.523540
C19	H42	1.090033
C19	H41	1.090421
C20	H43	1.093771
C20	H44	1.093411
C20	C21	1.521433
C21	H46	1.091718
C21	H45	1.089736
C21	H47	1.089503

Total SCF energy

	Value	Units
Total Energy	-1328.97035866	Eh
Nuclear Repulsion	1927.67996870	Eh
Electronic Energy	-3256.65032736	Eh
One Electron Energy	-5646.27874504	Eh
Two Electron Energy	2389.62841768	Eh
Potential Energy	-2653.27873163	Eh
Kinetic Energy	1324.30837297	Eh
Virial Ratio	2.00352032
Dispersion correction	-0.025976798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.51405	-20.04998	-0.53593
y	18.59284	-17.02429	1.56855
z	-17.83060	17.50133	-0.32927
μ [Debye]			4.29556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97035866	Eh
Final Single Point Energy	-1328.99633546
Nuclear Repulsion	1927.6799687	Eh
Dispersion correction	-0.025976798	Eh

Report data

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