pretilachlor_CONF38_gas

Title:	pretilachlor_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366560
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_CONF38_gas
Cl	-1.310030	-0.963351	3.113064
O	2.271982	-0.399783	-1.774513
O	1.691420	-1.383744	1.483100
N	0.392287	0.184492	0.485155
C	-0.899303	0.651545	0.103717
C	-1.559054	0.078463	-0.991365
C	-1.470505	1.710420	0.828792
C	1.537268	1.001182	0.111685
C	-0.996881	-1.073758	-1.787523
C	-0.760934	2.332969	2.005671
C	1.926073	0.884863	-1.356828
C	-2.812636	0.574924	-1.338799
C	-2.713016	2.185721	0.429469
C	0.593779	-0.966829	1.183870
C	-3.382949	1.622101	-0.643106
C	-0.882775	-0.783643	-3.282129
C	-1.677657	2.803004	3.128208
C	3.536243	-0.854988	-1.346341
C	-0.646892	-1.722615	1.636174
C	3.840402	-2.171861	-2.030986
C	3.895563	-2.074317	-3.548955
H	1.298361	2.050201	0.304183
H	2.369923	0.742807	0.764004
H	-1.645071	-1.945097	-1.644999
H	-0.012965	-1.359754	-1.422922
H	-0.047262	1.621532	2.419503
H	-0.165287	3.182901	1.654352
H	1.084490	1.201799	-1.978757
H	2.742878	1.599932	-1.542079
H	-3.347351	0.130867	-2.169488
H	-3.175904	3.000037	0.970526
H	-4.355932	1.998668	-0.930614
H	-1.848319	-0.563829	-3.737153
H	-0.461537	-1.643423	-3.802325
H	-0.227277	0.065822	-3.470005
H	-2.333568	1.998354	3.458575
H	-2.300315	3.648643	2.837354
H	-1.084939	3.124687	3.984123
H	4.310024	-0.114822	-1.604945
H	3.560873	-0.992915	-0.260062
H	-0.349978	-2.735441	1.893759
H	-1.445491	-1.751556	0.899822
H	4.798391	-2.529823	-1.645242
H	3.096464	-2.912042	-1.725444
H	4.644515	-1.348181	-3.870699
H	2.937246	-1.765876	-3.964176
H	4.157416	-3.033896	-3.995151

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	1.788138
O2	C18	1.410283
O2	C11	1.394428
O3	C14	1.211682
N4	C8	1.455144
N4	C14	1.361742
N4	C5	1.425426
C5	C7	1.404714
C5	C6	1.401035
C6	C12	1.392355
C6	C9	1.509145
C7	C13	1.388958
C7	C10	1.508676
C8	H22	1.092965
C8	H23	1.088849
C8	C11	1.523558
C9	H24	1.095306
C9	C16	1.526772
C9	H25	1.087575
C10	C17	1.523615
C10	H27	1.095721
C10	H26	1.089370
C11	H28	1.093392
C11	H29	1.101277
C12	C15	1.380516
C12	H30	1.083121
C13	H31	1.081720
C13	C15	1.384520
C14	C19	1.521531
C15	H32	1.082201
C16	H35	1.089296
C16	H34	1.089618
C16	H33	1.089789
C17	H38	1.089672
C17	H37	1.089681
C17	H36	1.089414
C18	H39	1.101571
C18	H40	1.095277
C18	C20	1.515060
C19	H41	1.086427
C19	H42	1.086652
C20	H44	1.093008
C20	C21	1.522100
C20	H43	1.093013
C21	H45	1.091660
C21	H47	1.090160
C21	H46	1.088998

Total SCF energy

	Value	Units
Total Energy	-1328.97380287	Eh
Nuclear Repulsion	1991.90646287	Eh
Electronic Energy	-3320.88026574	Eh
One Electron Energy	-5775.12410442	Eh
Two Electron Energy	2454.24383869	Eh
Potential Energy	-2653.26827243	Eh
Kinetic Energy	1324.29446956	Eh
Virial Ratio	2.00353345
Dispersion correction	-0.027773884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.89036	-13.29955	-0.40919
y	3.42690	-2.70708	0.71982
z	-22.41747	21.67321	-0.74427
μ [Debye]			2.82987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97380287	Eh
Final Single Point Energy	-1329.00157675
Nuclear Repulsion	1991.90646287	Eh
Dispersion correction	-0.027773884	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License