pretilachlor_CONF186_gas

Title:	pretilachlor_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366604
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_CONF186_gas
Cl	-2.931127	-2.160410	1.375042
O	2.506470	0.252000	-0.971522
O	0.381218	-3.006138	0.909395
N	-0.146933	-1.024617	-0.036352
C	-0.865699	0.205429	0.000484
C	-1.982795	0.366946	-0.827261
C	-0.447871	1.227207	0.864910
C	0.716966	-1.320966	-1.172424
C	-2.466178	-0.696537	-1.777904
C	0.738151	1.070031	1.783193
C	2.199674	-1.115320	-0.929854
C	-2.681399	1.567933	-0.772091
C	-1.185470	2.405797	0.896140
C	-0.272555	-1.985099	0.920152
C	-2.292675	2.579360	0.085173
C	-2.245172	-0.323239	-3.242686
C	1.643634	2.294672	1.841190
C	3.862704	0.516721	-0.724665
C	-1.310025	-1.755898	2.007786
C	4.201893	1.932433	-1.146390
C	5.664000	2.259774	-0.878512
H	0.558856	-2.359060	-1.468390
H	0.406080	-0.692407	-2.006614
H	-3.533966	-0.851080	-1.605702
H	-1.995980	-1.655468	-1.564284
H	0.382435	0.844330	2.795242
H	1.335306	0.212948	1.479950
H	2.493389	-1.572715	0.023733
H	2.748800	-1.654259	-1.717567
H	-3.555480	1.699035	-1.399111
H	-0.891229	3.202791	1.566626
H	-2.855188	3.502878	0.127383
H	-2.613473	-1.109343	-3.902126
H	-1.188983	-0.170210	-3.465442
H	-2.765496	0.598300	-3.504657
H	1.953602	2.587455	0.839866
H	2.539005	2.077117	2.423555
H	1.159567	3.153139	2.306188
H	4.099527	0.372356	0.341402
H	4.501781	-0.186561	-1.281641
H	-1.351571	-0.735142	2.377480
H	-1.097338	-2.435207	2.828710
H	3.978397	2.051904	-2.209062
H	3.560962	2.638412	-0.613726
H	5.906087	2.173997	0.182068
H	5.903004	3.276958	-1.186023
H	6.331144	1.589070	-1.422675

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	1.786608
O2	C18	1.403704
O2	C11	1.401936
O3	C14	1.212458
N4	C14	1.361325
N4	C5	1.425130
N4	C8	1.457671
C5	C7	1.402085
C5	C6	1.399697
C6	C12	1.390490
C6	C9	1.506113
C7	C13	1.390720
C7	C10	1.508176
C8	H23	1.089775
C8	H22	1.090978
C8	C11	1.516428
C9	C16	1.527672
C9	H25	1.089159
C9	H24	1.092570
C10	H26	1.096229
C10	C17	1.524142
C10	H27	1.087723
C11	H28	1.097637
C11	H29	1.101130
C12	H30	1.083679
C12	C15	1.381663
C13	H31	1.082279
C13	C15	1.383363
C14	C19	1.520469
C15	H32	1.082168
C16	H34	1.090217
C16	H35	1.090229
C16	H33	1.090168
C17	H36	1.088325
C17	H38	1.089729
C17	H37	1.090031
C18	H39	1.101556
C18	H40	1.101475
C18	C20	1.515632
C19	H42	1.086560
C19	H41	1.086436
C20	H44	1.092213
C20	C21	1.522060
C20	H43	1.092472
C21	H46	1.089197
C21	H47	1.091347
C21	H45	1.091235

Total SCF energy

	Value	Units
Total Energy	-1328.97283893	Eh
Nuclear Repulsion	1975.05364647	Eh
Electronic Energy	-3304.02648540	Eh
One Electron Energy	-5741.30304732	Eh
Two Electron Energy	2437.27656192	Eh
Potential Energy	-2653.27334643	Eh
Kinetic Energy	1324.30050749	Eh
Virial Ratio	2.00352815
Dispersion correction	-0.027184115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.94766	-27.49105	0.45661
y	18.94138	-17.76875	1.17262
z	-11.29501	11.05287	-0.24214
μ [Debye]			3.25724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97283893	Eh
Final Single Point Energy	-1329.00002305
Nuclear Repulsion	1975.05364647	Eh
Dispersion correction	-0.027184115	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License