pretilachlor_CONF1_gas

Title:	pretilachlor_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366686
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_CONF1_gas
Cl	-1.866397	-2.429108	1.584547
O	2.654999	0.750475	-0.954277
O	1.349572	-2.206977	0.300218
N	-0.003226	-0.513352	-0.366712
C	-1.055151	0.405305	-0.078522
C	-2.323461	0.173875	-0.629223
C	-0.810324	1.525601	0.728996
C	0.620961	-0.433753	-1.678522
C	-2.641242	-1.018863	-1.492569
C	0.524074	1.801418	1.376629
C	1.577832	0.741486	-1.840456
C	-3.341109	1.079896	-0.357197
C	-1.863968	2.398655	0.982921
C	0.428818	-1.450125	0.521457
C	-3.118530	2.184661	0.443953
C	-2.975586	-0.636204	-2.933132
C	1.107184	3.168117	1.027228
C	3.678949	-0.173082	-1.244742
C	-0.330531	-1.551898	1.836083
C	4.796135	-0.011558	-0.232744
C	4.365273	-0.292756	1.200298
H	1.118414	-1.381342	-1.878075
H	-0.161649	-0.321254	-2.432509
H	-3.494622	-1.541164	-1.053862
H	-1.823883	-1.738219	-1.479247
H	0.401236	1.738368	2.463081
H	1.253908	1.042298	1.105361
H	1.918138	0.750533	-2.887777
H	1.031325	1.674836	-1.680849
H	-4.329659	0.902384	-0.764007
H	-1.697279	3.257293	1.621738
H	-3.926049	2.872372	0.658367
H	-3.846450	0.017450	-2.985267
H	-3.194513	-1.523599	-3.527083
H	-2.149597	-0.110194	-3.413417
H	0.463916	3.986554	1.349685
H	1.261023	3.270187	-0.045789
H	2.074665	3.299338	1.510315
H	3.307587	-1.204149	-1.210281
H	4.067115	0.003248	-2.259250
H	-0.573754	-0.591957	2.282489
H	0.271855	-2.133666	2.527850
H	5.594033	-0.701710	-0.518952
H	5.217367	0.994014	-0.310499
H	3.900043	-1.275237	1.286571
H	3.644171	0.445213	1.550525
H	5.219882	-0.263841	1.876494

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	1.786520
O2	C11	1.394877
O2	C18	1.409185
O3	C14	1.212254
N4	C14	1.361268
N4	C5	1.426019
N4	C8	1.454920
C5	C6	1.401942
C5	C7	1.402529
C6	C12	1.389417
C6	C9	1.506312
C7	C13	1.391714
C7	C10	1.508682
C8	H22	1.088672
C8	C11	1.524143
C8	H23	1.092534
C9	H24	1.092483
C9	H25	1.088911
C9	C16	1.527559
C10	C17	1.526422
C10	H27	1.087431
C10	H26	1.095191
C11	H28	1.101259
C11	H29	1.093292
C12	C15	1.382711
C12	H30	1.083622
C13	C15	1.382102
C13	H31	1.083112
C14	C19	1.521581
C15	H32	1.082131
C16	H35	1.090696
C16	H34	1.090035
C16	H33	1.090131
C17	H37	1.088784
C17	H38	1.089317
C17	H36	1.089776
C18	H39	1.096447
C18	H40	1.100451
C18	C20	1.516026
C19	H42	1.086216
C19	H41	1.086242
C20	H43	1.093099
C20	C21	1.522604
C20	H44	1.093004
C21	H46	1.089608
C21	H47	1.090153
C21	H45	1.090482

Total SCF energy

	Value	Units
Total Energy	-1328.97391936	Eh
Nuclear Repulsion	2013.04761807	Eh
Electronic Energy	-3342.02153743	Eh
One Electron Energy	-5817.41946189	Eh
Two Electron Energy	2475.39792446	Eh
Potential Energy	-2653.27415754	Eh
Kinetic Energy	1324.30023818	Eh
Virial Ratio	2.00352917
Dispersion correction	-0.028993099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.35886	-17.74191	-0.38305
y	14.73774	-13.77372	0.96402
z	-10.12895	9.68062	-0.44833
μ [Debye]			2.87241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97391936	Eh
Final Single Point Energy	-1329.00291246
Nuclear Repulsion	2013.04761807	Eh
Dispersion correction	-0.028993099	Eh

Report data

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