pretilachlor_CONF5_gas

Title:	pretilachlor_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366545
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_CONF5_gas
Cl	-1.994925	-2.327187	1.630318
O	2.614800	0.776261	-0.757573
O	1.315903	-2.104521	0.521603
N	-0.051765	-0.485572	-0.285350
C	-1.123804	0.430965	-0.076717
C	-2.359952	0.174408	-0.685707
C	-0.929711	1.572867	0.714262
C	0.638095	-0.442060	-1.565623
C	-2.621687	-1.037835	-1.540044
C	0.370464	1.883574	1.414201
C	1.598327	0.731609	-1.711727
C	-3.399176	1.074096	-0.484236
C	-2.004385	2.438064	0.897688
C	0.359485	-1.373390	0.661619
C	-3.228717	2.197271	0.303918
C	-2.869377	-0.685935	-3.005812
C	0.942126	3.255390	1.065739
C	3.659602	-0.150709	-0.942454
C	-0.467157	-1.453046	1.937639
C	4.682050	0.044474	0.158040
C	5.854267	-0.914661	0.014671
H	1.148991	-1.392665	-1.710630
H	-0.104959	-0.357834	-2.361996
H	-3.498781	-1.554306	-1.143073
H	-1.804525	-1.753633	-1.462184
H	0.202578	1.835982	2.495585
H	1.127151	1.136533	1.187018
H	2.005144	0.706463	-2.734714
H	1.040047	1.667189	-1.619019
H	-4.364042	0.876712	-0.936152
H	-1.878201	3.312464	1.524220
H	-4.053440	2.879191	0.464488
H	-3.050035	-1.585399	-3.594616
H	-2.017218	-0.166440	-3.445907
H	-3.736374	-0.035813	-3.123439
H	1.139353	3.341272	-0.001969
H	1.885922	3.412898	1.586682
H	0.271408	4.067626	1.345575
H	3.291345	-1.182753	-0.913932
H	4.131811	0.001460	-1.925893
H	-0.724979	-0.484020	2.356958
H	0.098699	-2.026111	2.666706
H	5.038174	1.077414	0.143689
H	4.193191	-0.108903	1.122954
H	5.525281	-1.953772	0.053025
H	6.580167	-0.772276	0.814493
H	6.379177	-0.769776	-0.930788

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	1.786797
O2	C11	1.394855
O2	C18	1.408924
O3	C14	1.211979
N4	C5	1.425775
N4	C8	1.454957
N4	C14	1.361653
C5	C6	1.401696
C5	C7	1.402590
C6	C12	1.389250
C6	C9	1.505965
C7	C13	1.391810
C7	C10	1.508943
C8	H22	1.088895
C8	C11	1.523447
C8	H23	1.092444
C9	H24	1.092530
C9	H25	1.089120
C9	C16	1.527632
C10	H27	1.087317
C10	C17	1.526467
C10	H26	1.095373
C11	H28	1.101197
C11	H29	1.093426
C12	C15	1.382666
C12	H30	1.083584
C13	C15	1.381859
C13	H31	1.083070
C14	C19	1.522468
C15	H32	1.082112
C16	H34	1.090749
C16	H33	1.090121
C16	H35	1.090036
C17	H38	1.089907
C17	H37	1.089468
C17	H36	1.089162
C18	H40	1.101494
C18	H39	1.096149
C18	C20	1.514788
C19	H42	1.086340
C19	H41	1.086882
C20	H43	1.092701
C20	C21	1.521377
C20	H44	1.092505
C21	H46	1.089458
C21	H45	1.090621
C21	H47	1.091061

Total SCF energy

	Value	Units
Total Energy	-1328.97382358	Eh
Nuclear Repulsion	1990.67394361	Eh
Electronic Energy	-3319.64776720	Eh
One Electron Energy	-5772.68160233	Eh
Two Electron Energy	2453.03383514	Eh
Potential Energy	-2653.27590314	Eh
Kinetic Energy	1324.30207956	Eh
Virial Ratio	2.00352770
Dispersion correction	-0.027602787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.42646	-20.76802	-0.34156
y	13.18275	-12.25764	0.92512
z	-12.12647	11.66721	-0.45926
μ [Debye]			2.76510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97382358	Eh
Final Single Point Energy	-1329.00142637
Nuclear Repulsion	1990.67394361	Eh
Dispersion correction	-0.027602787	Eh

Report data

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