pretilachlor_CONF562_gas

Title:	pretilachlor_CONF562_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
pretilachlor_CONF562_gas
Cl	-1.527968	-2.526819	1.593619
O	2.998439	0.055372	-1.847847
O	1.367807	-0.879887	1.798005
N	0.051125	0.294543	0.388214
C	-1.216430	0.887857	0.112527
C	-2.118163	0.260081	-0.752131
C	-1.525030	2.114790	0.717043
C	1.220147	0.727327	-0.370741
C	-1.793892	-0.996927	-1.512847
C	-0.569233	2.831966	1.635666
C	1.778504	-0.358759	-1.293856
C	-3.363132	0.853335	-0.948715
C	-2.772655	2.678082	0.481725
C	0.262426	-0.509175	1.468001
C	-3.694900	2.045984	-0.335063
C	-1.608515	-0.725246	-3.004807
C	-0.826239	2.547715	3.114509
C	4.129863	-0.260381	-1.063959
C	-0.960189	-0.965139	2.250603
C	4.637735	-1.675645	-1.296165
C	5.036566	-1.944018	-2.739053
H	0.932417	1.597170	-0.961642
H	2.001484	1.048404	0.322687
H	-2.603147	-1.717121	-1.373114
H	-0.902639	-1.475096	-1.111165
H	0.466333	2.589590	1.396467
H	-0.671206	3.905935	1.463524
H	1.873242	-1.301852	-0.744926
H	1.087800	-0.534941	-2.121056
H	-4.080988	0.366629	-1.598323
H	-3.022097	3.624462	0.947136
H	-4.668187	2.489254	-0.499615
H	-1.347747	-1.641553	-3.534913
H	-0.815522	0.001533	-3.184562
H	-2.517342	-0.327933	-3.457455
H	-0.169204	3.149787	3.741982
H	-0.642954	1.504017	3.368526
H	-1.855761	2.778130	3.389606
H	4.906260	0.457650	-1.342822
H	3.925889	-0.116840	0.005385
H	-1.799586	-0.276038	2.220793
H	-0.659229	-1.135127	3.281564
H	5.494991	-1.831781	-0.635233
H	3.883151	-2.399201	-0.974134
H	4.193033	-1.813054	-3.415531
H	5.407435	-2.961652	-2.863040
H	5.826313	-1.264329	-3.064205

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	1.786853
O2	C18	1.412197
O2	C11	1.402374
O3	C14	1.211692
N4	C8	1.459427
N4	C5	1.426436
N4	C14	1.362553
C5	C7	1.402155
C5	C6	1.398163
C6	C9	1.504629
C6	C12	1.393034
C7	C10	1.507235
C7	C13	1.388971
C8	C11	1.530845
C8	H23	1.092895
C8	H22	1.090220
C9	C16	1.527783
C9	H24	1.092290
C9	H25	1.088267
C10	C17	1.527687
C10	H27	1.092447
C10	H26	1.090119
C11	H28	1.095319
C11	H29	1.091958
C12	C15	1.381684
C12	H30	1.083601
C13	C15	1.384639
C13	H31	1.083727
C14	C19	1.521564
C15	H32	1.082060
C16	H34	1.090577
C16	H35	1.090282
C16	H33	1.090243
C17	H38	1.090268
C17	H36	1.089912
C17	H37	1.089690
C18	C20	1.521455
C18	H40	1.098046
C18	H39	1.093675
C19	H42	1.087361
C19	H41	1.086433
C20	C21	1.520860
C20	H44	1.093908
C20	H43	1.093662
C21	H47	1.091513
C21	H46	1.090181
C21	H45	1.089184

Total SCF energy

	Value	Units
Total Energy	-1328.97012113	Eh
Nuclear Repulsion	1952.68401048	Eh
Electronic Energy	-3281.65413161	Eh
One Electron Energy	-5696.35207598	Eh
Two Electron Energy	2414.69794437	Eh
Potential Energy	-2653.26665280	Eh
Kinetic Energy	1324.29653167	Eh
Virial Ratio	2.00352911
Dispersion correction	-0.026877561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20911	-17.07248	-0.86337
y	8.07714	-7.08589	0.99125
z	-12.79649	12.77653	-0.01996
μ [Debye]			3.34164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97012113	Eh
Nuclear Repulsion	1952.68401048	Eh
Dispersion correction	-0.026877561	Eh

Report data

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