pretilachlor_CONF145_gas

Title:	pretilachlor_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366646
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_CONF145_gas
Cl	-2.595224	-2.270221	1.213511
O	2.961862	0.565963	-0.216369
O	0.749457	-2.827000	1.424124
N	0.334507	-0.951811	0.233101
C	-0.392661	0.258484	0.044616
C	-1.331097	0.322837	-0.996465
C	-0.126902	1.367266	0.858109
C	1.409066	-1.267207	-0.699915
C	-1.603888	-0.862462	-1.889221
C	0.857440	1.344619	2.000248
C	2.794036	-0.827724	-0.246872
C	-1.987334	1.527483	-1.217998
C	-0.808985	2.551594	0.596844
C	0.067928	-1.844756	1.224923
C	-1.726169	2.636454	-0.432804
C	-3.058814	-1.014920	-2.316239
C	0.230781	1.700094	3.347484
C	3.723942	1.119812	-1.259939
C	-1.174829	-1.596074	2.064053
C	3.011604	1.211439	-2.602230
C	1.770458	2.091262	-2.578015
H	1.426543	-2.347341	-0.853035
H	1.166020	-0.808715	-1.658784
H	-1.294709	-1.779078	-1.388937
H	-0.975309	-0.782784	-2.783340
H	1.345330	0.375168	2.077630
H	1.660127	2.050525	1.778438
H	2.980476	-1.218670	0.757242
H	3.531291	-1.302711	-0.909527
H	-2.712519	1.605213	-2.016853
H	-0.607607	3.424829	1.205355
H	-2.240080	3.569121	-0.625355
H	-3.717050	-1.046822	-1.448731
H	-3.190510	-1.943890	-2.870430
H	-3.394777	-0.206642	-2.965315
H	0.981510	1.666825	4.137131
H	-0.564804	1.007293	3.623570
H	-0.199746	2.701080	3.350243
H	3.996338	2.125894	-0.929557
H	4.662887	0.561230	-1.385072
H	-1.383339	-0.548167	2.257166
H	-1.068722	-2.131248	3.003565
H	3.731936	1.609997	-3.322992
H	2.764251	0.209313	-2.966942
H	2.024202	3.116327	-2.302905
H	1.031206	1.739567	-1.859304
H	1.290996	2.124345	-3.556386

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	1.787573
O2	C18	1.405899
O2	C11	1.404087
O3	C14	1.212009
N4	C8	1.457625
N4	C14	1.360928
N4	C5	1.424470
C5	C7	1.400641
C5	C6	1.403087
C6	C12	1.389567
C6	C9	1.508762
C7	C13	1.391449
C7	C10	1.507953
C8	C11	1.522017
C8	H23	1.090283
C8	H22	1.091073
C9	H24	1.089064
C9	C16	1.523941
C9	H25	1.095860
C10	C17	1.527779
C10	H27	1.091700
C10	H26	1.088053
C11	H28	1.093546
C11	H29	1.099213
C12	C15	1.383674
C12	H30	1.081714
C13	H31	1.083226
C13	C15	1.381522
C14	C19	1.520009
C15	H32	1.082150
C16	H35	1.089717
C16	H33	1.089432
C16	H34	1.089705
C17	H36	1.090066
C17	H37	1.090483
C17	H38	1.089649
C18	H39	1.093413
C18	C20	1.522355
C18	H40	1.099677
C19	H42	1.086440
C19	H41	1.085762
C20	H43	1.094178
C20	C21	1.521551
C20	H44	1.094740
C21	H46	1.089371
C21	H45	1.091251
C21	H47	1.090040

Total SCF energy

	Value	Units
Total Energy	-1328.96890634	Eh
Nuclear Repulsion	2028.73538956	Eh
Electronic Energy	-3357.70429590	Eh
One Electron Energy	-5848.70444897	Eh
Two Electron Energy	2491.00015306	Eh
Potential Energy	-2653.27180153	Eh
Kinetic Energy	1324.30289519	Eh
Virial Ratio	2.00352337
Dispersion correction	-0.030127905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84743	-13.51801	0.32943
y	16.77144	-15.51943	1.25202
z	-12.88122	12.17013	-0.71108
μ [Debye]			3.75439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96890634	Eh
Final Single Point Energy	-1328.99903425
Nuclear Repulsion	2028.73538956	Eh
Dispersion correction	-0.030127905	Eh

Report data

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