pretilachlor_CONF310_gas

Title:	pretilachlor_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366574
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_CONF310_gas
Cl	-0.016543	-1.332176	2.531465
O	2.534012	0.282510	-0.855844
O	0.565616	-2.599640	-0.753728
N	-0.230968	-0.485887	-0.628509
C	-1.285122	0.357725	-0.159486
C	-2.597139	0.107690	-0.588894
C	-0.996488	1.436016	0.683880
C	0.409794	-0.105849	-1.885042
C	-2.954407	-0.992959	-1.556064
C	0.397523	1.785069	1.122616
C	1.916553	-0.294384	-1.965944
C	-3.617897	0.932032	-0.129854
C	-2.048538	2.240677	1.111403
C	-0.084483	-1.758651	-0.171037
C	-3.349687	1.992781	0.716804
C	-3.179362	-0.462820	-2.971665
C	0.947737	3.001918	0.382042
C	3.926871	0.118162	-0.830643
C	-0.788715	-2.120880	1.129586
C	4.455600	0.500708	0.537844
C	3.968171	-0.414018	1.652634
H	-0.031869	-0.657967	-2.722527
H	0.172140	0.946532	-2.038513
H	-3.869491	-1.480712	-1.211027
H	-2.194688	-1.774059	-1.587295
H	0.382228	1.990665	2.195510
H	1.068672	0.944964	0.975710
H	2.170528	-1.354636	-2.049745
H	2.240308	0.189185	-2.902016
H	-4.636704	0.736536	-0.443922
H	-1.836908	3.069384	1.776818
H	-4.155453	2.622585	1.070603
H	-3.980685	0.275728	-2.993908
H	-3.449044	-1.271189	-3.651444
H	-2.282634	0.017936	-3.362102
H	0.322747	3.883554	0.529840
H	1.014560	2.817180	-0.689409
H	1.951819	3.240446	0.733212
H	4.195326	-0.926565	-1.047913
H	4.401778	0.735936	-1.607137
H	-0.699216	-3.195131	1.265122
H	-1.839722	-1.839882	1.137417
H	5.547384	0.475689	0.489776
H	4.184181	1.538141	0.750824
H	2.884143	-0.394659	1.752217
H	4.394069	-0.121196	2.612565
H	4.258982	-1.449042	1.466707

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	1.784256
O2	C18	1.402748
O2	C11	1.395129
O3	C14	1.212196
N4	C14	1.360392
N4	C5	1.429302
N4	C8	1.460781
C5	C6	1.402960
C5	C7	1.399031
C6	C12	1.390038
C6	C9	1.508140
C7	C13	1.391785
C7	C10	1.502529
C8	H23	1.089742
C8	C11	1.520662
C8	H22	1.096030
C9	C16	1.528260
C9	H25	1.090076
C9	H24	1.092855
C10	H27	1.085264
C10	H26	1.092522
C10	C17	1.527058
C11	H28	1.093462
C11	H29	1.102219
C12	C15	1.383458
C12	H30	1.083893
C13	H31	1.083660
C13	C15	1.382082
C14	C19	1.522752
C15	H32	1.082167
C16	H33	1.089985
C16	H35	1.089811
C16	H34	1.090086
C17	H37	1.089312
C17	H36	1.090751
C17	H38	1.090136
C18	H39	1.100331
C18	C20	1.516131
C18	H40	1.100057
C19	H41	1.086460
C19	H42	1.087951
C20	H44	1.093296
C20	H43	1.093128
C20	C21	1.522192
C21	H46	1.090230
C21	H47	1.091061
C21	H45	1.088765

Total SCF energy

	Value	Units
Total Energy	-1328.97095570	Eh
Nuclear Repulsion	2019.20629872	Eh
Electronic Energy	-3348.17725443	Eh
One Electron Energy	-5829.99791212	Eh
Two Electron Energy	2481.82065770	Eh
Potential Energy	-2653.27825025	Eh
Kinetic Energy	1324.30729455	Eh
Virial Ratio	2.00352159
Dispersion correction	-0.029058657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.83628	-10.42964	-0.59337
y	10.66208	-9.97141	0.69067
z	-13.16041	12.59770	-0.56270
μ [Debye]			2.72073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9709557	Eh
Final Single Point Energy	-1329.00001436
Nuclear Repulsion	2019.20629872	Eh
Dispersion correction	-0.029058657	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License