pretilachlor_CONF160_gas

Title:	pretilachlor_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366631
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_CONF160_gas
Cl	-1.805686	-2.577331	1.260408
O	3.151602	0.361794	-1.264521
O	1.282548	-1.214136	2.243477
N	0.131072	0.053407	0.773144
C	-1.105722	0.655120	0.393141
C	-1.760531	0.225128	-0.765279
C	-1.626882	1.695630	1.173957
C	1.366502	0.619953	0.238995
C	-1.201058	-0.829528	-1.678629
C	-0.914879	2.250512	2.380152
C	2.269761	-0.385729	-0.466933
C	-2.963016	0.833930	-1.110591
C	-2.834977	2.270777	0.797025
C	0.220443	-0.841041	1.794164
C	-3.503462	1.843894	-0.336623
C	-0.504683	-0.221543	-2.895069
C	-0.124251	3.515570	2.046584
C	4.329480	-0.315974	-1.619842
C	-1.081378	-1.379763	2.369026
C	4.120906	-1.481426	-2.577370
C	3.429437	-1.085512	-3.873598
H	1.075755	1.386014	-0.479544
H	1.927617	1.117112	1.035616
H	-2.018545	-1.471041	-2.015120
H	-0.513034	-1.480165	-1.141481
H	-1.654892	2.486470	3.148776
H	-0.241042	1.519168	2.827862
H	2.813282	-0.990406	0.266253
H	1.662264	-1.073513	-1.070386
H	-3.484534	0.498987	-1.999401
H	-3.253019	3.066088	1.403010
H	-4.445788	2.297304	-0.614819
H	-1.186139	0.405490	-3.470872
H	-0.133006	-1.003664	-3.558075
H	0.345350	0.398454	-2.608414
H	0.647202	3.319417	1.302341
H	0.364834	3.913193	2.936055
H	-0.775690	4.292614	1.646136
H	4.974124	0.431533	-2.089672
H	4.851190	-0.673837	-0.719981
H	-1.828432	-0.610239	2.550748
H	-0.849402	-1.890142	3.299781
H	5.105670	-1.904640	-2.795495
H	3.561162	-2.281544	-2.084120
H	3.331124	-1.940294	-4.542839
H	3.992405	-0.315445	-4.403562
H	2.429963	-0.690933	-3.692975

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	1.785448
O2	C11	1.404486
O2	C18	1.404642
O3	C14	1.212085
N4	C8	1.460334
N4	C14	1.360333
N4	C5	1.426927
C5	C7	1.401407
C5	C6	1.398429
C6	C9	1.503169
C6	C12	1.391348
C7	C10	1.506569
C7	C13	1.390095
C8	C11	1.524994
C8	H22	1.089808
C8	H23	1.093902
C9	H25	1.088684
C9	H24	1.092268
C9	C16	1.527845
C10	C17	1.528637
C10	H27	1.090580
C10	H26	1.092739
C11	H29	1.098296
C11	H28	1.094811
C12	H30	1.083583
C12	C15	1.382438
C13	C15	1.383568
C13	H31	1.083742
C14	C19	1.521652
C15	H32	1.082105
C16	H33	1.090459
C16	H34	1.090612
C16	H35	1.090469
C17	H36	1.089731
C17	H37	1.090168
C17	H38	1.090197
C18	H39	1.093194
C18	H40	1.099999
C18	C20	1.522709
C19	H42	1.086556
C19	H41	1.087787
C20	H44	1.093983
C20	C21	1.521540
C20	H43	1.093823
C21	H47	1.089617
C21	H45	1.090046
C21	H46	1.091237

Total SCF energy

	Value	Units
Total Energy	-1328.97095990	Eh
Nuclear Repulsion	1968.07324694	Eh
Electronic Energy	-3297.04420684	Eh
One Electron Energy	-5727.22605203	Eh
Two Electron Energy	2430.18184519	Eh
Potential Energy	-2653.27351741	Eh
Kinetic Energy	1324.30255751	Eh
Virial Ratio	2.00352518
Dispersion correction	-0.027568428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.93681	-18.47012	-0.53330
y	12.21677	-11.45986	0.75692
z	-17.83745	17.50892	-0.32853
μ [Debye]			2.49726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9709599	Eh
Final Single Point Energy	-1328.99852833
Nuclear Repulsion	1968.07324694	Eh
Dispersion correction	-0.027568428	Eh

Report data

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