pretilachlor_CONF95_gas

Title:	pretilachlor_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366458
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_CONF95_gas
Cl	-2.060507	-2.417956	1.604757
O	2.486114	0.796448	-1.091227
O	1.034021	-2.485166	0.166581
N	-0.008890	-0.547146	-0.341605
C	-1.029885	0.407013	-0.045879
C	-2.303593	0.224137	-0.600749
C	-0.749706	1.507060	0.774209
C	0.588884	-0.524685	-1.674557
C	-2.655094	-0.938824	-1.490901
C	0.596090	1.744889	1.407704
C	2.099726	-0.390627	-1.724391
C	-3.290750	1.162386	-0.324155
C	-1.773061	2.413351	1.034919
C	0.259728	-1.602690	0.471268
C	-3.032610	2.250274	0.489308
C	-2.819195	-0.532113	-2.954248
C	1.250109	3.040177	0.934396
C	3.864782	1.062979	-1.135253
C	-0.458830	-1.652955	1.811078
C	4.732347	0.081992	-0.354807
C	4.282136	-0.115806	1.084998
H	0.319483	-1.433358	-2.221552
H	0.142170	0.316957	-2.202586
H	-3.591329	-1.373550	-1.133578
H	-1.916957	-1.735386	-1.409789
H	0.469594	1.781749	2.494364
H	1.273183	0.920180	1.199636
H	2.571227	-1.269149	-1.278089
H	2.384667	-0.378141	-2.788818
H	-4.281860	1.023925	-0.740032
H	-1.576118	3.259366	1.682521
H	-3.815652	2.964727	0.707192
H	-3.599896	0.219328	-3.074591
H	-3.090580	-1.392346	-3.566550
H	-1.899545	-0.111325	-3.361099
H	2.230125	3.163372	1.396919
H	0.653649	3.916143	1.190565
H	1.386124	3.028197	-0.145082
H	4.215422	1.113395	-2.177328
H	3.981306	2.063080	-0.710006
H	-0.616923	-0.679552	2.267651
H	0.120990	-2.282476	2.480946
H	4.779808	-0.885012	-0.862466
H	5.753269	0.473886	-0.376522
H	3.314223	-0.613674	1.138468
H	4.196002	0.837631	1.609974
H	4.992873	-0.732118	1.635139

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	1.786943
O2	C18	1.404885
O2	C11	1.399764
O3	C14	1.212901
N4	C14	1.359077
N4	C5	1.428392
N4	C8	1.461027
C5	C7	1.400410
C5	C6	1.401305
C6	C12	1.389710
C6	C9	1.506121
C7	C13	1.391614
C7	C10	1.506335
C8	H22	1.094288
C8	C11	1.517596
C8	H23	1.089371
C9	C16	1.527654
C9	H25	1.089007
C9	H24	1.092338
C10	H27	1.087149
C10	H26	1.094619
C10	C17	1.526281
C11	H29	1.101976
C11	H28	1.092383
C12	H30	1.083709
C12	C15	1.382700
C13	H31	1.083474
C13	C15	1.382299
C14	C19	1.521165
C15	H32	1.082160
C16	H35	1.090113
C16	H34	1.090213
C16	H33	1.090248
C17	H37	1.090277
C17	H38	1.088079
C17	H36	1.090658
C18	H40	1.092984
C18	H39	1.100641
C18	C20	1.524500
C19	H42	1.086835
C19	H41	1.086722
C20	H44	1.093771
C20	C21	1.521464
C20	H43	1.093191
C21	H47	1.089790
C21	H45	1.089765
C21	H46	1.091815

Total SCF energy

	Value	Units
Total Energy	-1328.97153956	Eh
Nuclear Repulsion	2007.62844120	Eh
Electronic Energy	-3336.59998076	Eh
One Electron Energy	-5806.66792670	Eh
Two Electron Energy	2470.06794594	Eh
Potential Energy	-2653.27155430	Eh
Kinetic Energy	1324.30001474	Eh
Virial Ratio	2.00352754
Dispersion correction	-0.029133949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34113	-20.16372	0.17742
y	15.42795	-14.34840	1.07955
z	-10.00918	9.70057	-0.30861
μ [Debye]			2.88933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97153956	Eh
Final Single Point Energy	-1329.00067351
Nuclear Repulsion	2007.6284412	Eh
Dispersion correction	-0.029133949	Eh

Report data

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