pretilachlor_CONF784_gas

Title:	pretilachlor_CONF784_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366483
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_CONF784_gas
Cl	-2.706188	-2.255805	1.198268
O	2.721782	0.242808	-0.872605
O	0.554997	-3.034297	0.556733
N	0.062645	-0.970544	-0.212428
C	-0.641974	0.263734	-0.098829
C	-1.756766	0.475917	-0.925045
C	-0.192055	1.250520	0.786223
C	0.889720	-1.191505	-1.393504
C	-2.233558	-0.582788	-1.888812
C	0.988727	1.067135	1.706098
C	2.383192	-1.083319	-1.163883
C	-2.401279	1.704993	-0.859767
C	-0.871602	2.464908	0.817111
C	-0.069134	-2.000687	0.665548
C	-1.961775	2.695212	0.001242
C	-3.741753	-0.625970	-2.098572
C	0.649904	1.267948	3.181879
C	4.097564	0.433586	-0.679415
C	-1.074710	-1.831378	1.792659
C	4.375849	1.898868	-0.410052
C	3.925372	2.819786	-1.535375
H	0.677121	-2.183051	-1.797434
H	0.594255	-0.461164	-2.146939
H	-1.909439	-1.564336	-1.544951
H	-1.742370	-0.428992	-2.855915
H	1.442243	0.088098	1.568011
H	1.761004	1.784012	1.417873
H	2.696102	-1.766682	-0.364774
H	2.885362	-1.421068	-2.084182
H	-3.260976	1.895105	-1.488058
H	-0.530847	3.246571	1.485109
H	-2.471260	3.649468	0.032525
H	-4.124839	0.264979	-2.595579
H	-4.264028	-0.733723	-1.148466
H	-4.006710	-1.477516	-2.724680
H	1.536270	1.123202	3.799767
H	-0.107873	0.563748	3.527164
H	0.272266	2.269746	3.385128
H	4.460947	-0.178580	0.159921
H	4.658992	0.109575	-1.570495
H	-1.130579	-0.823384	2.192179
H	-0.821347	-2.529601	2.585917
H	3.896179	2.191825	0.527864
H	5.451472	2.005838	-0.246641
H	4.396775	2.546991	-2.481345
H	4.192448	3.855044	-1.323317
H	2.846724	2.776192	-1.677237

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	1.787501
O2	C18	1.402318
O2	C11	1.399321
O3	C14	1.212324
N4	C14	1.359927
N4	C5	1.425775
N4	C8	1.458704
C5	C6	1.403715
C5	C7	1.399818
C6	C12	1.389347
C6	C9	1.508984
C7	C13	1.391933
C7	C10	1.507994
C8	C11	1.514889
C8	H23	1.090120
C8	H22	1.091568
C9	H25	1.095540
C9	C16	1.523324
C9	H24	1.089371
C10	C17	1.527435
C10	H27	1.092428
C10	H26	1.087777
C11	H28	1.097029
C11	H29	1.101453
C12	C15	1.383848
C12	H30	1.081652
C13	C15	1.380999
C13	H31	1.083205
C14	C19	1.519943
C15	H32	1.082201
C16	H34	1.089534
C16	H35	1.089653
C16	H33	1.089753
C17	H38	1.089734
C17	H36	1.090129
C17	H37	1.090571
C18	C20	1.515602
C18	H39	1.100581
C18	H40	1.101911
C19	H42	1.086723
C19	H41	1.085721
C20	H44	1.093211
C20	C21	1.522291
C20	H43	1.093432
C21	H46	1.089980
C21	H47	1.088810
C21	H45	1.091557

Total SCF energy

	Value	Units
Total Energy	-1328.97301153	Eh
Nuclear Repulsion	1989.33411492	Eh
Electronic Energy	-3318.30712644	Eh
One Electron Energy	-5769.91574906	Eh
Two Electron Energy	2451.60862261	Eh
Potential Energy	-2653.27346123	Eh
Kinetic Energy	1324.30044970	Eh
Virial Ratio	2.00352832
Dispersion correction	-0.027410325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75819	-19.26552	0.49267
y	17.97033	-16.79128	1.17905
z	-6.93126	6.74579	-0.18548
μ [Debye]			3.28206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97301153	Eh
Final Single Point Energy	-1329.00042185
Nuclear Repulsion	1989.33411492	Eh
Dispersion correction	-0.027410325	Eh

Report data

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