pretilachlor_CONF151_gas

Title:	pretilachlor_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366641
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_CONF151_gas
Cl	-0.542566	-2.664009	1.429630
O	1.991900	-0.092229	-1.901317
O	1.867107	-0.335721	2.052839
N	0.386224	0.472311	0.547572
C	-0.980518	0.798101	0.283319
C	-1.700574	0.103263	-0.693579
C	-1.577468	1.825840	1.030795
C	1.424355	1.305348	-0.057056
C	-1.109643	-0.983223	-1.550287
C	-0.831130	2.626898	2.066930
C	2.526184	0.556242	-0.782334
C	-3.037979	0.442728	-0.887776
C	-2.912808	2.130990	0.800614
C	0.733641	-0.285594	1.625252
C	-3.644075	1.441672	-0.151246
C	-1.016964	-0.576727	-3.018810
C	-0.422291	4.006008	1.550844
C	2.925884	-0.805536	-2.670947
C	-0.362914	-1.105753	2.288347
C	3.501754	-2.040467	-1.989061
C	2.439467	-2.994346	-1.463200
H	0.926967	1.974986	-0.758536
H	1.895558	1.927070	0.711173
H	-1.731871	-1.876350	-1.455553
H	-0.121664	-1.257862	-1.195545
H	-1.473745	2.753883	2.941773
H	0.054681	2.101358	2.424318
H	3.279115	1.300867	-1.086395
H	3.022957	-0.136270	-0.097970
H	-3.613155	-0.099661	-1.628613
H	-3.385278	2.912379	1.384718
H	-4.687322	1.679849	-0.312540
H	-0.383458	0.299931	-3.140996
H	-1.995475	-0.348902	-3.443436
H	-0.582574	-1.384651	-3.608729
H	-1.292842	4.585147	1.242814
H	0.239707	3.928712	0.688797
H	0.099471	4.571041	2.323418
H	2.388970	-1.108998	-3.573316
H	3.746147	-0.145282	-2.991364
H	-1.337436	-0.625095	2.297233
H	-0.050673	-1.326531	3.305672
H	4.127910	-2.549397	-2.727787
H	4.179073	-1.755958	-1.179109
H	1.736337	-3.278138	-2.248712
H	1.861915	-2.554892	-0.650461
H	2.890910	-3.908790	-1.079070

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	1.788248
O2	C11	1.399320
O2	C18	1.404800
O3	C14	1.212472
N4	C8	1.461931
N4	C14	1.362539
N4	C5	1.429669
C5	C7	1.404036
C5	C6	1.398431
C6	C9	1.504526
C6	C12	1.393413
C7	C10	1.507412
C7	C13	1.388968
C8	H23	1.094873
C8	C11	1.516976
C8	H22	1.089901
C9	H24	1.092620
C9	C16	1.526561
C9	H25	1.085067
C10	C17	1.528214
C10	H26	1.092900
C10	H27	1.090220
C11	H28	1.101737
C11	H29	1.093028
C12	C15	1.381202
C12	H30	1.083445
C13	C15	1.384178
C13	H31	1.083962
C14	C19	1.521443
C15	H32	1.082178
C16	H33	1.088480
C16	H35	1.090615
C16	H34	1.090732
C17	H36	1.090020
C17	H37	1.089652
C17	H38	1.090123
C18	H40	1.100652
C18	C20	1.523696
C18	H39	1.092994
C19	H42	1.086825
C19	H41	1.086648
C20	C21	1.521469
C20	H43	1.093982
C20	H44	1.093494
C21	H47	1.089754
C21	H46	1.089601
C21	H45	1.091769

Total SCF energy

	Value	Units
Total Energy	-1328.97108937	Eh
Nuclear Repulsion	2015.50611169	Eh
Electronic Energy	-3344.47720106	Eh
One Electron Energy	-5822.51374810	Eh
Two Electron Energy	2478.03654704	Eh
Potential Energy	-2653.26964044	Eh
Kinetic Energy	1324.29855107	Eh
Virial Ratio	2.00352831
Dispersion correction	-0.029510629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.29498	-9.75611	-0.46113
y	9.75344	-8.85591	0.89752
z	-15.16316	14.80375	-0.35941
μ [Debye]			2.72265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97108937	Eh
Final Single Point Energy	-1329.0006
Nuclear Repulsion	2015.50611169	Eh
Dispersion correction	-0.029510629	Eh

Report data

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