pretilachlor_CONF900_gas

Title:	pretilachlor_CONF900_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366463
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_CONF900_gas
Cl	-2.729340	-2.388366	1.106142
O	2.786432	0.255890	-0.845552
O	0.538339	-2.987397	0.549464
N	0.045861	-0.907398	-0.177179
C	-0.733477	0.282945	-0.067457
C	-1.844644	0.445798	-0.902366
C	-0.356493	1.264426	0.861571
C	0.888500	-1.101799	-1.353937
C	-2.232726	-0.606319	-1.912116
C	0.844772	1.056122	1.750193
C	2.383160	-1.060697	-1.102757
C	-2.578048	1.624035	-0.794667
C	-1.125877	2.418402	0.940897
C	-0.102711	-1.965475	0.666182
C	-2.224448	2.599121	0.117547
C	-3.728686	-0.724664	-2.173013
C	1.258870	2.254007	2.590565
C	4.146691	0.370092	-0.519148
C	-1.154815	-1.847676	1.758493
C	4.486326	1.827447	-0.280442
C	4.258619	2.708988	-1.500158
H	0.649102	-2.066265	-1.806993
H	0.630331	-0.328896	-2.078106
H	-1.866377	-1.579489	-1.586736
H	-1.720385	-0.396746	-2.857494
H	0.665202	0.210830	2.423370
H	1.682197	0.753813	1.122631
H	2.649330	-1.733456	-0.279277
H	2.883025	-1.448544	-2.003800
H	-3.441986	1.779356	-1.426611
H	-0.865361	3.194454	1.647179
H	-2.808824	3.507091	0.190767
H	-4.142832	0.157347	-2.661178
H	-4.275074	-0.885245	-1.244063
H	-3.926782	-1.572700	-2.827859
H	2.158489	2.014973	3.157040
H	0.492825	2.543205	3.310892
H	1.483921	3.122804	1.970737
H	4.380104	-0.223197	0.377657
H	4.773322	-0.029018	-1.332586
H	-1.296424	-0.843022	2.145896
H	-0.886421	-2.522237	2.567187
H	3.903823	2.199837	0.567331
H	5.534865	1.876783	0.024786
H	4.562308	3.736884	-1.302699
H	3.209686	2.722139	-1.791352
H	4.836754	2.354582	-2.355482

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	1.788026
O2	C11	1.400780
O2	C18	1.403526
O3	C14	1.211979
N4	C14	1.361197
N4	C5	1.426998
N4	C8	1.460340
C5	C6	1.399388
C5	C7	1.403038
C6	C12	1.392021
C6	C9	1.509024
C7	C13	1.389210
C7	C10	1.508667
C8	C11	1.516176
C8	H23	1.090161
C8	H22	1.092138
C9	H25	1.095515
C9	C16	1.523144
C9	H24	1.089561
C10	H27	1.089268
C10	C17	1.520734
C10	H26	1.095414
C11	H28	1.096162
C11	H29	1.100985
C12	C15	1.381289
C12	H30	1.081604
C13	C15	1.384710
C13	H31	1.081184
C14	C19	1.521165
C15	H32	1.082250
C16	H34	1.089621
C16	H35	1.089601
C16	H33	1.089846
C17	H38	1.090708
C17	H36	1.089654
C17	H37	1.090565
C18	H39	1.100333
C18	H40	1.101652
C18	C20	1.515327
C19	H42	1.086763
C19	H41	1.086031
C20	H44	1.093175
C20	C21	1.522062
C20	H43	1.093939
C21	H46	1.088681
C21	H45	1.089857
C21	H47	1.091523

Total SCF energy

	Value	Units
Total Energy	-1328.97421674	Eh
Nuclear Repulsion	1978.54721632	Eh
Electronic Energy	-3307.52143306	Eh
One Electron Energy	-5748.31877700	Eh
Two Electron Energy	2440.79734394	Eh
Potential Energy	-2653.27029835	Eh
Kinetic Energy	1324.29608161	Eh
Virial Ratio	2.00353254
Dispersion correction	-0.026816450	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58408	-21.12970	0.45438
y	19.40566	-18.27376	1.13190
z	-7.37444	7.24134	-0.13310
μ [Debye]			3.11862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97421674	Eh
Final Single Point Energy	-1329.00103319
Nuclear Repulsion	1978.54721632	Eh
Dispersion correction	-0.026816450	Eh

Report data

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