pretilachlor_CONF165_gas

Title:	pretilachlor_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366627
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_CONF165_gas
Cl	-2.878142	-2.175436	1.433509
O	2.338435	0.278168	-1.184140
O	0.390183	-3.066998	0.952774
N	-0.093959	-1.110541	-0.071088
C	-0.707597	0.175887	-0.044541
C	-1.846953	0.400646	-0.826262
C	-0.149581	1.198755	0.734748
C	0.730046	-1.469482	-1.217565
C	-2.472736	-0.661528	-1.691981
C	1.069765	1.011101	1.601792
C	2.195653	-1.110374	-1.084719
C	-2.420936	1.667324	-0.813966
C	-0.753484	2.450805	0.710504
C	-0.230033	-2.025935	0.927485
C	-1.879345	2.688970	-0.056930
C	-2.313458	-0.377470	-3.184773
C	0.814162	1.276327	3.084010
C	3.651565	0.726564	-0.988204
C	-1.249851	-1.718612	2.012523
C	3.708186	2.227034	-1.194092
C	5.109719	2.775936	-0.967584
H	0.646156	-2.543532	-1.381378
H	0.324411	-0.969929	-2.097885
H	-3.536727	-0.720556	-1.450885
H	-2.067018	-1.644250	-1.457029
H	1.485114	0.012166	1.484502
H	1.847147	1.694347	1.252273
H	2.591998	-1.496128	-0.135010
H	2.751013	-1.619198	-1.888056
H	-3.310605	1.849759	-1.405144
H	-0.328484	3.255720	1.298216
H	-2.335363	3.670323	-0.062256
H	-2.783201	-1.161735	-3.778573
H	-1.264200	-0.323746	-3.476056
H	-2.773529	0.569999	-3.466046
H	0.061137	0.604394	3.495782
H	0.469863	2.294373	3.263997
H	1.728424	1.134131	3.660425
H	4.002350	0.473754	0.025357
H	4.342711	0.230574	-1.688353
H	-1.295850	-0.672661	2.299589
H	-1.024438	-2.331299	2.880886
H	3.370848	2.463159	-2.205846
H	3.002610	2.711562	-0.514226
H	5.830899	2.330568	-1.654709
H	5.458776	2.577976	0.047194
H	5.140198	3.854330	-1.118216

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	1.787534
O2	C11	1.399400
O2	C18	1.401342
O3	C14	1.212072
N4	C14	1.361474
N4	C5	1.425536
N4	C8	1.456788
C5	C7	1.401760
C5	C6	1.399906
C6	C12	1.390712
C6	C9	1.506415
C7	C13	1.390293
C7	C10	1.507907
C8	H23	1.090439
C8	C11	1.514797
C8	H22	1.089704
C9	C16	1.527903
C9	H25	1.088831
C9	H24	1.092560
C10	C17	1.527301
C10	H27	1.092388
C10	H26	1.088183
C11	H28	1.099019
C11	H29	1.101216
C12	C15	1.382094
C12	H30	1.083644
C13	C15	1.383199
C13	H31	1.083475
C14	C19	1.520455
C15	H32	1.082143
C16	H34	1.090263
C16	H33	1.090105
C16	H35	1.090173
C17	H38	1.090114
C17	H37	1.089658
C17	H36	1.089999
C18	H39	1.101939
C18	H40	1.101770
C18	C20	1.515588
C19	H42	1.086393
C19	H41	1.085604
C20	H44	1.093079
C20	C21	1.522135
C20	H43	1.092336
C21	H47	1.089290
C21	H45	1.091143
C21	H46	1.091239

Total SCF energy

	Value	Units
Total Energy	-1328.97302231	Eh
Nuclear Repulsion	1987.61462597	Eh
Electronic Energy	-3316.58764828	Eh
One Electron Energy	-5766.39327474	Eh
Two Electron Energy	2449.80562646	Eh
Potential Energy	-2653.27694656	Eh
Kinetic Energy	1324.30392426	Eh
Virial Ratio	2.00352570
Dispersion correction	-0.027595061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.71493	-24.16771	0.54722
y	18.85207	-17.55558	1.29650
z	-9.64550	9.33979	-0.30571
μ [Debye]			3.66037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97302231	Eh
Final Single Point Energy	-1329.00061737
Nuclear Repulsion	1987.61462597	Eh
Dispersion correction	-0.027595061	Eh

Report data

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