pretilachlor_CONF550_gas

Title:	pretilachlor_CONF550_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366532
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_CONF550_gas
Cl	-2.583640	-2.507859	1.439019
O	2.777837	0.279293	-1.229753
O	0.550138	-2.843337	0.592520
N	0.022955	-0.774770	-0.139195
C	-0.796915	0.388097	-0.031488
C	-2.036206	0.414346	-0.681534
C	-0.348801	1.480610	0.721839
C	0.766588	-1.017973	-1.374035
C	-2.531484	-0.705034	-1.559672
C	0.991464	1.510222	1.407433
C	2.279139	-1.031488	-1.250000
C	-2.838966	1.540969	-0.531617
C	-1.183935	2.585695	0.842910
C	-0.081060	-1.818460	0.730579
C	-2.424209	2.617236	0.229756
C	-2.484712	-0.342447	-3.043326
C	0.970884	1.019525	2.853065
C	4.172818	0.327623	-1.075205
C	-1.063319	-1.680553	1.885055
C	4.670078	1.745831	-1.272374
C	4.091803	2.750642	-0.286850
H	0.454549	-1.980568	-1.785406
H	0.479425	-0.249507	-2.091298
H	-3.560605	-0.939155	-1.279201
H	-1.969574	-1.622031	-1.389829
H	1.722604	0.945014	0.833968
H	1.344106	2.543958	1.402288
H	2.585323	-1.597357	-0.362675
H	2.678542	-1.574027	-2.120835
H	-3.807337	1.565761	-1.017299
H	-0.848610	3.437040	1.423344
H	-3.062430	3.484262	0.339139
H	-2.864555	-1.162485	-3.652941
H	-1.468040	-0.127805	-3.372884
H	-3.088428	0.539173	-3.259671
H	0.788458	-0.051857	2.923345
H	0.205150	1.527631	3.440100
H	1.933261	1.206582	3.330023
H	4.463219	-0.039007	-0.078271
H	4.662241	-0.333483	-1.806243
H	-1.318310	-0.659644	2.150551
H	-0.653693	-2.195346	2.751036
H	5.759244	1.723539	-1.181568
H	4.455622	2.062314	-2.296145
H	3.016945	2.862689	-0.418032
H	4.546256	3.732284	-0.420476
H	4.271400	2.443200	0.745206

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	1.787389
O2	C18	1.404348
O2	C11	1.402589
O3	C14	1.211546
N4	C14	1.362577
N4	C5	1.426901
N4	C8	1.461837
C5	C6	1.399675
C5	C7	1.400676
C6	C12	1.391466
C6	C9	1.506465
C7	C13	1.390439
C7	C10	1.505731
C8	H22	1.092329
C8	C11	1.517688
C8	H23	1.089710
C9	C16	1.528033
C9	H25	1.088794
C9	H24	1.092047
C10	H26	1.087606
C10	H27	1.092242
C10	C17	1.526781
C11	H29	1.101011
C11	H28	1.096039
C12	C15	1.382050
C12	H30	1.083625
C13	C15	1.383919
C13	H31	1.083575
C14	C19	1.522060
C15	H32	1.082139
C16	H34	1.090092
C16	H33	1.090125
C16	H35	1.090198
C17	H38	1.090252
C17	H36	1.089072
C17	H37	1.090473
C18	H39	1.101194
C18	H40	1.100460
C18	C20	1.515736
C19	H42	1.087533
C19	H41	1.085248
C20	C21	1.521613
C20	H43	1.093172
C20	H44	1.092822
C21	H47	1.091749
C21	H46	1.089956
C21	H45	1.088615

Total SCF energy

	Value	Units
Total Energy	-1328.97225552	Eh
Nuclear Repulsion	1981.20538600	Eh
Electronic Energy	-3310.17764152	Eh
One Electron Energy	-5753.58378811	Eh
Two Electron Energy	2443.40614659	Eh
Potential Energy	-2653.27725997	Eh
Kinetic Energy	1324.30500444	Eh
Virial Ratio	2.00352430
Dispersion correction	-0.027743440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.31508	-21.97610	0.33898
y	18.46642	-17.21112	1.25530
z	-8.86606	8.61343	-0.25263
μ [Debye]			3.36681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97225552	Eh
Final Single Point Energy	-1328.99999896
Nuclear Repulsion	1981.205386	Eh
Dispersion correction	-0.027743440	Eh

Report data

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