pretilachlor_CONF1284_gas

Title:	pretilachlor_CONF1284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366656
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_CONF1284_gas
Cl	0.061705	-1.719269	2.448852
O	2.494007	0.788962	-0.960283
O	0.417729	-2.618084	-0.732498
N	-0.227905	-0.451497	-0.739615
C	-1.230599	0.498630	-0.369254
C	-2.468745	0.450017	-1.028572
C	-0.976363	1.455226	0.618672
C	0.554214	-0.198530	-1.948857
C	-2.797184	-0.576273	-2.083653
C	0.346246	1.597603	1.319654
C	2.061715	-0.254381	-1.787658
C	-3.454644	1.359392	-0.667523
C	-2.001180	2.335159	0.960459
C	-0.219009	-1.715602	-0.233149
C	-3.228963	2.292992	0.329252
C	-3.596519	-1.756906	-1.534442
C	1.038384	2.912523	0.969221
C	3.878861	0.822627	-0.698363
C	-1.013092	-1.963987	1.040520
C	4.218044	0.393130	0.719665
C	3.866512	-1.051696	1.041833
H	0.287264	-0.923876	-2.723447
H	0.267676	0.787659	-2.313928
H	-1.899592	-0.949074	-2.575435
H	-3.384126	-0.090023	-2.866424
H	0.177333	1.547633	2.398277
H	1.004444	0.770386	1.072914
H	2.366178	-1.233719	-1.409420
H	2.487665	-0.154848	-2.798125
H	-4.412784	1.330417	-1.173343
H	-1.823817	3.067867	1.738627
H	-4.008735	2.989169	0.609239
H	-3.031075	-2.321434	-0.793130
H	-3.861399	-2.449546	-2.333291
H	-4.519276	-1.423984	-1.059029
H	1.224225	2.980935	-0.100825
H	2.000081	2.984193	1.478731
H	0.444091	3.777796	1.265603
H	4.428399	0.196782	-1.414920
H	4.218956	1.851187	-0.856188
H	-1.328256	-3.004524	1.049058
H	-1.874627	-1.315541	1.172771
H	5.291278	0.552616	0.861681
H	3.717031	1.062544	1.424674
H	4.349710	-1.745172	0.351029
H	2.793054	-1.231659	0.997296
H	4.191043	-1.315562	2.048335

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	1.788428
O2	C18	1.409807
O2	C11	1.399997
O3	C14	1.212130
N4	C5	1.430141
N4	C14	1.361818
N4	C8	1.462179
C5	C6	1.403591
C5	C7	1.398467
C6	C12	1.388998
C6	C9	1.508091
C7	C13	1.393323
C7	C10	1.503643
C8	H23	1.089931
C8	C11	1.517124
C8	H22	1.094248
C9	C16	1.527895
C9	H24	1.089267
C9	H25	1.092552
C10	C17	1.526720
C10	H27	1.085538
C10	H26	1.092912
C11	H28	1.093099
C11	H29	1.101083
C12	C15	1.384233
C12	H30	1.083848
C13	C15	1.381178
C13	H31	1.083450
C14	C19	1.521347
C15	H32	1.082174
C16	H33	1.089937
C16	H35	1.090108
C16	H34	1.089987
C17	H37	1.090687
C17	H38	1.090745
C17	H36	1.088217
C18	C20	1.519972
C18	H40	1.094764
C18	H39	1.098694
C19	H42	1.086377
C19	H41	1.087253
C20	H43	1.094274
C20	H44	1.093694
C20	C21	1.521476
C21	H47	1.089950
C21	H45	1.091604
C21	H46	1.089349

Total SCF energy

	Value	Units
Total Energy	-1328.96877914	Eh
Nuclear Repulsion	2019.33891525	Eh
Electronic Energy	-3348.30769439	Eh
One Electron Energy	-5830.15251049	Eh
Two Electron Energy	2481.84481610	Eh
Potential Energy	-2653.26766309	Eh
Kinetic Energy	1324.29888395	Eh
Virial Ratio	2.00352632
Dispersion correction	-0.029926231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91282	-9.47661	-0.56379
y	8.51352	-7.69797	0.81555
z	-9.12814	8.62115	-0.50699
μ [Debye]			2.83045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.96877914	Eh
Final Single Point Energy	-1328.99870537
Nuclear Repulsion	2019.33891525	Eh
Dispersion correction	-0.029926231	Eh

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