pretilachlor_CONF136_gas

Title:	pretilachlor_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366653
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_CONF136_gas
Cl	-1.137005	-1.585936	2.784395
O	2.896902	0.367389	-1.583480
O	0.360143	-2.790282	-0.137399
N	-0.357807	-0.658349	-0.299222
C	-1.392302	0.301020	-0.089144
C	-2.564681	0.220959	-0.853917
C	-1.209324	1.324639	0.845946
C	0.684387	-0.351164	-1.274772
C	-2.769098	-0.812551	-1.930834
C	0.056165	1.491663	1.640089
C	2.105230	-0.409586	-0.722193
C	-3.565721	1.161122	-0.639180
C	-2.233477	2.249987	1.022661
C	-0.428606	-1.927757	0.183539
C	-3.405893	2.169693	0.294744
C	-2.403479	-0.276617	-3.314551
C	0.986861	2.545881	1.041307
C	4.279408	0.179331	-1.440432
C	-1.541569	-2.240028	1.172857
C	4.862925	0.737896	-0.149717
C	6.377669	0.588627	-0.117731
H	0.597272	-1.016534	-2.138266
H	0.495847	0.662774	-1.626700
H	-3.818770	-1.116245	-1.932876
H	-2.195050	-1.719774	-1.738724
H	-0.208860	1.785243	2.658342
H	0.579788	0.541732	1.733164
H	2.118722	-0.021045	0.303778
H	2.461037	-1.444826	-0.682605
H	-4.481781	1.098478	-1.214825
H	-2.107434	3.039317	1.754319
H	-4.196257	2.890976	0.456020
H	-3.002637	0.597908	-3.568409
H	-2.572346	-1.033215	-4.080976
H	-1.355795	0.018790	-3.363202
H	1.877916	2.665665	1.658521
H	0.495232	3.517107	0.975888
H	1.318120	2.278519	0.037739
H	4.534917	-0.888725	-1.523312
H	4.742257	0.682946	-2.293508
H	-1.615726	-3.320283	1.263725
H	-2.507596	-1.829476	0.887807
H	4.585843	1.791689	-0.058123
H	4.432281	0.226029	0.715433
H	6.795617	0.983702	0.807682
H	6.848874	1.122657	-0.945002
H	6.676944	-0.458638	-0.190388

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	1.785655
O2	C11	1.404368
O2	C18	1.402552
O3	C14	1.212054
N4	C14	1.359951
N4	C5	1.426430
N4	C8	1.460215
C5	C6	1.402056
C5	C7	1.398453
C6	C12	1.390000
C6	C9	1.506546
C7	C10	1.503337
C7	C13	1.391541
C8	C11	1.525632
C8	H22	1.093585
C8	H23	1.089711
C9	H24	1.092724
C9	C16	1.528259
C9	H25	1.090638
C10	H27	1.088675
C10	C17	1.528434
C10	H26	1.092367
C11	H29	1.095394
C11	H28	1.097161
C12	C15	1.383826
C12	H30	1.083724
C13	C15	1.382342
C13	H31	1.083629
C14	C19	1.521496
C15	H32	1.082097
C16	H35	1.089621
C16	H34	1.090121
C16	H33	1.090059
C17	H38	1.090121
C17	H37	1.090531
C17	H36	1.090541
C18	H39	1.101316
C18	C20	1.522640
C18	H40	1.093433
C19	H42	1.087665
C19	H41	1.086603
C20	H43	1.093455
C20	C21	1.522417
C20	H44	1.093593
C21	H46	1.091604
C21	H45	1.089566
C21	H47	1.091608

Total SCF energy

	Value	Units
Total Energy	-1328.97133536	Eh
Nuclear Repulsion	1952.89173000	Eh
Electronic Energy	-3281.86306536	Eh
One Electron Energy	-5696.85563379	Eh
Two Electron Energy	2414.99256843	Eh
Potential Energy	-2653.27043382	Eh
Kinetic Energy	1324.29909847	Eh
Virial Ratio	2.00352808
Dispersion correction	-0.026866538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.69327	-21.22114	-0.52787
y	13.16781	-12.34461	0.82320
z	-15.32530	15.07281	-0.25248
μ [Debye]			2.56714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97133536	Eh
Final Single Point Energy	-1328.99820189
Nuclear Repulsion	1952.89173	Eh
Dispersion correction	-0.026866538	Eh

Report data

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