pretilachlor_CONF1028_gas

Title:	pretilachlor_CONF1028_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366677
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_CONF1028_gas
Cl	-3.028234	-2.367075	1.113653
O	2.450998	0.654941	-0.576895
O	0.117466	-2.880863	1.827977
N	0.185249	-1.004092	0.580084
C	-0.395005	0.240739	0.200104
C	-1.265390	0.296938	-0.894178
C	-0.075790	1.388772	0.936029
C	1.469821	-1.445297	0.029956
C	-1.606149	-0.912325	-1.728521
C	0.860289	1.363578	2.114307
C	2.006586	-0.573456	-1.082769
C	-1.846113	1.522994	-1.212115
C	-0.668050	2.592507	0.577008
C	-0.403162	-1.846290	1.473820
C	-1.555600	2.660884	-0.483876
C	-1.333849	-0.724087	-3.218754
C	0.129222	1.275728	3.452721
C	2.344204	1.736096	-1.470155
C	-1.775670	-1.461041	2.008862
C	3.301483	1.664281	-2.651663
C	4.763538	1.567567	-2.242258
H	2.213144	-1.511227	0.829340
H	1.351348	-2.459237	-0.359904
H	-2.662592	-1.149502	-1.584926
H	-1.064134	-1.786674	-1.370400
H	1.572761	0.545123	2.031611
H	1.457161	2.278295	2.096336
H	2.830466	-1.125890	-1.555147
H	1.243181	-0.434768	-1.859019
H	-2.540149	1.583218	-2.041438
H	-0.429147	3.487796	1.139151
H	-2.016924	3.604230	-0.745691
H	-1.566808	-1.637568	-3.765671
H	-0.288334	-0.480471	-3.410850
H	-1.936879	0.074590	-3.650239
H	0.833069	1.342229	4.282265
H	-0.405038	0.331768	3.561273
H	-0.598374	2.080139	3.566054
H	1.310131	1.830156	-1.832135
H	2.557311	2.630438	-0.879225
H	-2.017764	-0.405581	1.927720
H	-1.834311	-1.771642	3.049614
H	3.038085	0.822868	-3.300306
H	3.142031	2.561408	-3.256765
H	5.060495	2.425107	-1.636243
H	5.417047	1.538598	-3.113938
H	4.957436	0.671684	-1.653102

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	1.786397
O2	C11	1.400846
O2	C18	1.406490
O3	C14	1.211124
N4	C8	1.465410
N4	C14	1.361723
N4	C5	1.425021
C5	C7	1.400523
C5	C6	1.399350
C6	C12	1.393390
C6	C9	1.508165
C7	C13	1.388757
C7	C10	1.505064
C8	H22	1.093568
C8	H23	1.092749
C8	C11	1.512078
C9	H25	1.089274
C9	H24	1.092220
C9	C16	1.526557
C10	C17	1.527589
C10	H27	1.092376
C10	H26	1.088266
C11	H28	1.098682
C11	H29	1.097536
C12	C15	1.381855
C12	H30	1.083093
C13	H31	1.083800
C13	C15	1.384881
C14	C19	1.522651
C15	H32	1.082252
C16	H35	1.089821
C16	H33	1.089879
C16	H34	1.090574
C17	H36	1.089939
C17	H37	1.090082
C17	H38	1.090558
C18	H40	1.092914
C18	C20	1.522334
C18	H39	1.099629
C19	H42	1.087693
C19	H41	1.085905
C20	C21	1.521371
C20	H44	1.093805
C20	H43	1.094574
C21	H45	1.091244
C21	H46	1.089835
C21	H47	1.089636

Total SCF energy

	Value	Units
Total Energy	-1328.96799362	Eh
Nuclear Repulsion	2014.72536609	Eh
Electronic Energy	-3343.69335971	Eh
One Electron Energy	-5820.44356453	Eh
Two Electron Energy	2476.75020482	Eh
Potential Energy	-2653.27142213	Eh
Kinetic Energy	1324.30342851	Eh
Virial Ratio	2.00352228
Dispersion correction	-0.029820564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25034	-22.02045	0.22990
y	17.70942	-16.09289	1.61653
z	-14.43757	13.53223	-0.90534
μ [Debye]			4.74553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96799362	Eh
Final Single Point Energy	-1328.99781418
Nuclear Repulsion	2014.72536609	Eh
Dispersion correction	-0.029820564	Eh

Report data

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