pretilachlor_CONF10_gas

Title:	pretilachlor_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366685
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_CONF10_gas
Cl	-2.257003	-1.606473	2.549980
O	1.915191	-0.208837	-1.844840
O	-0.077385	-3.481958	0.589411
N	0.181769	-1.240979	0.389399
C	-0.403423	0.048008	0.217057
C	-1.055565	0.360119	-0.987618
C	-0.297346	0.987704	1.248757
C	1.630723	-1.358725	0.316072
C	-1.228109	-0.648347	-2.098087
C	0.366471	0.695349	2.570430
C	2.200423	-1.356592	-1.096466
C	-1.599763	1.631243	-1.128809
C	-0.839988	2.253754	1.052664
C	-0.556289	-2.369417	0.589023
C	-1.487934	2.576256	-0.123591
C	-1.044009	-0.094208	-3.506319
C	1.644106	1.503218	2.792196
C	2.548971	0.967249	-1.410675
C	-2.039092	-2.181203	0.871962
C	2.157562	2.115201	-2.319205
C	2.775316	3.427146	-1.857849
H	2.072008	-0.553893	0.905520
H	1.923579	-2.292399	0.795178
H	-2.231057	-1.084711	-2.023072
H	-0.536947	-1.477525	-1.964515
H	-0.344423	0.930695	3.366120
H	0.573546	-0.368544	2.675485
H	3.287030	-1.518091	-1.016728
H	1.790414	-2.202255	-1.652035
H	-2.117507	1.892639	-2.042382
H	-0.770924	2.987381	1.847252
H	-1.915205	3.561488	-0.257075
H	-1.128191	-0.899715	-4.235490
H	-0.060379	0.356161	-3.618173
H	-1.795419	0.650176	-3.767692
H	1.451902	2.576061	2.769466
H	2.394093	1.294971	2.027873
H	2.085951	1.268828	3.760650
H	2.260635	1.225994	-0.382433
H	3.643007	0.837253	-1.411673
H	-2.526010	-3.148680	0.787611
H	-2.531560	-1.465781	0.219409
H	2.463874	1.892633	-3.344394
H	1.068810	2.203529	-2.321628
H	2.453011	3.681192	-0.846714
H	2.483697	4.250059	-2.509271
H	3.865780	3.382354	-1.856502

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	1.787049
O2	C11	1.399558
O2	C18	1.404761
O3	C14	1.211238
N4	C8	1.455578
N4	C5	1.426057
N4	C14	1.363067
C5	C7	1.399531
C5	C6	1.404971
C6	C12	1.389907
C6	C9	1.509939
C7	C13	1.391329
C7	C10	1.507629
C8	H22	1.090842
C8	H23	1.089520
C8	C11	1.523098
C9	H24	1.096333
C9	C16	1.524493
C9	H25	1.087696
C10	H27	1.088938
C10	C17	1.527804
C10	H26	1.092648
C11	H28	1.101433
C11	H29	1.091746
C12	H30	1.082129
C12	C15	1.384203
C13	H31	1.083674
C13	C15	1.381093
C14	C19	1.521244
C15	H32	1.082156
C16	H33	1.089779
C16	H34	1.087599
C16	H35	1.089514
C17	H38	1.089986
C17	H36	1.090161
C17	H37	1.090888
C18	H39	1.098803
C18	H40	1.101733
C18	C20	1.515395
C19	H42	1.086360
C19	H41	1.086377
C20	H43	1.092875
C20	H44	1.092332
C20	C21	1.521732
C21	H47	1.091384
C21	H46	1.089302
C21	H45	1.091244

Total SCF energy

	Value	Units
Total Energy	-1328.97117986	Eh
Nuclear Repulsion	2041.32491160	Eh
Electronic Energy	-3370.29609146	Eh
One Electron Energy	-5873.69357365	Eh
Two Electron Energy	2503.39748219	Eh
Potential Energy	-2653.27614907	Eh
Kinetic Energy	1324.30496921	Eh
Virial Ratio	2.00352352
Dispersion correction	-0.030626335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57406	-19.27345	0.30061
y	19.88741	-18.59601	1.29140
z	-16.88979	16.50713	-0.38267
μ [Debye]			3.50779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97117986	Eh
Final Single Point Energy	-1329.0018062
Nuclear Repulsion	2041.3249116	Eh
Dispersion correction	-0.030626335	Eh

Report data

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