pretilachlor_CONF34_gas

Title:	pretilachlor_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366568
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_CONF34_gas
Cl	-2.798379	-1.967098	1.317663
O	2.580518	0.320605	-0.789600
O	0.513424	-3.077250	1.428452
N	0.187823	-1.210437	0.189788
C	-0.380453	0.092344	0.073762
C	-1.375538	0.318042	-0.884119
C	0.075949	1.128270	0.902878
C	1.139887	-1.652333	-0.819569
C	-1.898088	-0.759344	-1.798571
C	1.167351	0.952281	1.929615
C	2.539019	-1.073438	-0.665588
C	-1.909046	1.597633	-1.000435
C	-0.490526	2.388967	0.754653
C	-0.089743	-2.045354	1.230654
C	-1.474563	2.627783	-0.188126
C	-1.516853	-0.534152	-3.260836
C	0.756335	1.343134	3.347294
C	2.500737	0.808024	-2.106106
C	-1.243919	-1.653914	2.141500
C	2.084767	2.265220	-2.084932
C	3.030696	3.163404	-1.301833
H	1.206354	-2.738664	-0.774505
H	0.735852	-1.402469	-1.801822
H	-2.987117	-0.782738	-1.714491
H	-1.562249	-1.742481	-1.472627
H	1.537275	-0.071360	1.936951
H	2.020138	1.562236	1.623048
H	2.928115	-1.320380	0.324410
H	3.196988	-1.563794	-1.398996
H	-2.689575	1.780309	-1.729685
H	-0.142970	3.203291	1.378721
H	-1.901943	3.617000	-0.287448
H	-0.434809	-0.510800	-3.398552
H	-1.907575	0.410984	-3.638119
H	-1.912844	-1.330765	-3.890818
H	0.455069	2.388339	3.416771
H	1.589218	1.198468	4.035626
H	-0.077030	0.742627	3.713669
H	3.473195	0.693949	-2.609348
H	1.771071	0.245308	-2.704238
H	-1.241079	-0.607914	2.434238
H	-1.205344	-2.282476	3.026813
H	2.026890	2.605277	-3.122670
H	1.072855	2.340159	-1.679510
H	3.076484	2.876180	-0.252184
H	2.704962	4.202687	-1.345870
H	4.045643	3.119219	-1.701035

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	1.786935
O2	C18	1.406105
O2	C11	1.400163
O3	C14	1.211505
N4	C14	1.362913
N4	C5	1.426057
N4	C8	1.456193
C5	C7	1.403167
C5	C6	1.399525
C6	C12	1.391227
C6	C9	1.506666
C7	C13	1.390044
C7	C10	1.508748
C8	H23	1.091099
C8	H22	1.089295
C8	C11	1.521972
C9	C16	1.527832
C9	H25	1.088846
C9	H24	1.092520
C10	C17	1.526930
C10	H27	1.092371
C10	H26	1.088457
C11	H28	1.092004
C11	H29	1.100572
C12	C15	1.381966
C12	H30	1.083698
C13	C15	1.383544
C13	H31	1.083226
C14	C19	1.521508
C15	H32	1.082159
C16	H33	1.091023
C16	H35	1.090082
C16	H34	1.090086
C17	H36	1.089973
C17	H37	1.090148
C17	H38	1.090567
C18	C20	1.515553
C18	H40	1.098555
C18	H39	1.100882
C19	H41	1.086195
C19	H42	1.086443
C20	C21	1.521434
C20	H43	1.093567
C20	H44	1.092680
C21	H45	1.089200
C21	H46	1.090023
C21	H47	1.091527

Total SCF energy

	Value	Units
Total Energy	-1328.96986200	Eh
Nuclear Repulsion	2046.74922832	Eh
Electronic Energy	-3375.71909032	Eh
One Electron Energy	-5884.60497904	Eh
Two Electron Energy	2508.88588872	Eh
Potential Energy	-2653.28064274	Eh
Kinetic Energy	1324.31078074	Eh
Virial Ratio	2.00351812
Dispersion correction	-0.030940012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32010	-18.17088	0.14922
y	18.66571	-17.52048	1.14522
z	-12.89802	12.19018	-0.70784
μ [Debye]			3.44302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.969862	Eh
Final Single Point Energy	-1329.00080201
Nuclear Repulsion	2046.74922832	Eh
Dispersion correction	-0.030940012	Eh

Report data

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