pretilachlor_CONF1087_gas

Title:	pretilachlor_CONF1087_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366672
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_CONF1087_gas
Cl	-2.964676	-2.139191	1.070052
O	2.747332	0.437095	-0.469660
O	0.166663	-2.924351	1.653553
N	0.278573	-1.030694	0.431377
C	-0.264025	0.240572	0.088077
C	-1.127541	0.346863	-1.010530
C	0.079075	1.354910	0.861221
C	1.459962	-1.564920	-0.247685
C	-1.452001	-0.848415	-1.872380
C	1.021850	1.279909	2.032835
C	2.151058	-0.604055	-1.189023
C	-1.663479	1.596618	-1.304389
C	-0.489578	2.581871	0.538318
C	-0.302028	-1.849024	1.351701
C	-1.355717	2.703630	-0.532535
C	-2.869141	-0.871840	-2.430253
C	0.315887	1.384151	3.383614
C	3.752353	1.133973	-1.161957
C	-1.613399	-1.389352	1.971803
C	3.276393	1.902865	-2.387196
C	2.152158	2.883129	-2.092856
H	2.178218	-1.902694	0.501883
H	1.173196	-2.450712	-0.823069
H	-1.293017	-1.763835	-1.304166
H	-0.738488	-0.887941	-2.703219
H	1.614011	0.367950	1.997255
H	1.737581	2.100219	1.943176
H	2.910239	-1.192661	-1.726629
H	1.453969	-0.228048	-1.949531
H	-2.335418	1.709191	-2.144622
H	-0.235731	3.454930	1.127993
H	-1.783924	3.667123	-0.776451
H	-3.051137	-1.813445	-2.947271
H	-3.053246	-0.073133	-3.148319
H	-3.602768	-0.784635	-1.629947
H	-0.292385	2.286430	3.454171
H	1.042796	1.410363	4.195444
H	-0.340004	0.533021	3.567600
H	4.177308	1.832202	-0.436721
H	4.558142	0.444018	-1.455817
H	-1.776920	-0.316557	1.958882
H	-1.660210	-1.759648	2.992996
H	4.143749	2.435481	-2.788240
H	2.970446	1.210017	-3.176847
H	1.883259	3.449831	-2.984348
H	2.443490	3.599363	-1.322564
H	1.253827	2.378148	-1.740038

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	1.789235
O2	C11	1.398935
O2	C18	1.405340
O3	C14	1.211245
N4	C8	1.463627
N4	C14	1.361528
N4	C5	1.424214
C5	C7	1.399006
C5	C6	1.401390
C6	C12	1.391212
C6	C9	1.508890
C7	C13	1.390347
C7	C10	1.505699
C8	H23	1.094499
C8	H22	1.091712
C8	C11	1.512281
C9	H24	1.089099
C9	C16	1.523173
C9	H25	1.095882
C10	C17	1.527696
C10	H27	1.092345
C10	H26	1.087929
C11	H28	1.100833
C11	H29	1.098038
C12	C15	1.384179
C12	H30	1.081742
C13	H31	1.083691
C13	C15	1.382660
C14	C19	1.521683
C15	H32	1.082208
C16	H34	1.089700
C16	H35	1.089175
C16	H33	1.089518
C17	H37	1.090024
C17	H36	1.090450
C17	H38	1.090168
C18	H40	1.100767
C18	H39	1.092739
C18	C20	1.522808
C19	H42	1.087265
C19	H41	1.085263
C20	H44	1.094162
C20	C21	1.520348
C20	H43	1.093994
C21	H46	1.091428
C21	H45	1.090053
C21	H47	1.089259

Total SCF energy

	Value	Units
Total Energy	-1328.96828677	Eh
Nuclear Repulsion	2027.88584736	Eh
Electronic Energy	-3356.85413413	Eh
One Electron Energy	-5846.95103823	Eh
Two Electron Energy	2490.09690410	Eh
Potential Energy	-2653.27210603	Eh
Kinetic Energy	1324.30381926	Eh
Virial Ratio	2.00352220
Dispersion correction	-0.030257085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88502	-16.27763	0.60738
y	18.60570	-17.08685	1.51886
z	-12.29055	11.42505	-0.86550
μ [Debye]			4.70399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96828677	Eh
Final Single Point Energy	-1328.99854385
Nuclear Repulsion	2027.88584736	Eh
Dispersion correction	-0.030257085	Eh

Report data

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