pretilachlor_CONF546_gas

Title:	pretilachlor_CONF546_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366534
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_CONF546_gas
Cl	-2.096207	-2.427804	1.562520
O	2.681205	0.282165	-0.857192
O	1.171219	-2.455578	0.398227
N	-0.025063	-0.668797	-0.330158
C	-1.011691	0.330786	-0.086572
C	-2.273968	0.198882	-0.682624
C	-0.708715	1.435942	0.722830
C	0.639081	-0.661569	-1.624195
C	-2.659610	-0.973463	-1.546547
C	0.621371	1.610611	1.413470
C	1.665893	0.439819	-1.799759
C	-3.222443	1.189473	-0.458452
C	-1.695260	2.395220	0.930175
C	0.304936	-1.631523	0.580548
C	-2.941047	2.280512	0.342801
C	-2.904703	-0.583597	-3.003252
C	1.304966	2.936449	1.090323
C	3.792001	1.116189	-1.050570
C	-0.509075	-1.663438	1.866897
C	4.773174	0.895530	0.083299
C	5.256353	-0.544255	0.189942
H	1.115861	-1.629919	-1.765553
H	-0.112187	-0.546785	-2.408422
H	-3.571707	-1.414090	-1.137056
H	-1.909728	-1.761104	-1.492404
H	0.465093	1.549017	2.495690
H	1.302411	0.803476	1.154558
H	2.055974	0.366731	-2.826962
H	1.190285	1.429420	-1.715896
H	-4.205321	1.090337	-0.903818
H	-1.483989	3.243842	1.569280
H	-3.696052	3.035499	0.519013
H	-3.709754	0.145656	-3.095646
H	-3.181599	-1.456030	-3.595163
H	-2.017452	-0.141467	-3.458097
H	1.461062	3.047105	0.017412
H	2.279409	2.989738	1.576392
H	0.725225	3.795930	1.426589
H	4.275939	0.893111	-2.014623
H	3.490093	2.173712	-1.085384
H	-0.697784	-0.684181	2.299127
H	0.021921	-2.282794	2.584439
H	5.621904	1.566402	-0.074331
H	4.308565	1.205700	1.023696
H	5.745057	-0.864584	-0.732096
H	4.431538	-1.228696	0.382138
H	5.979229	-0.653992	0.998358

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	1.787705
O2	C11	1.394326
O2	C18	1.402447
O3	C14	1.209444
N4	C14	1.365696
N4	C5	1.425460
N4	C8	1.454535
C5	C7	1.402960
C5	C6	1.402148
C6	C12	1.389650
C6	C9	1.506478
C7	C13	1.391574
C7	C10	1.508848
C8	C11	1.515988
C8	H22	1.088578
C8	H23	1.092058
C9	C16	1.527762
C9	H25	1.088868
C9	H24	1.092591
C10	H26	1.095179
C10	C17	1.526294
C10	H27	1.087344
C11	H28	1.101204
C11	H29	1.101157
C12	H30	1.083618
C12	C15	1.382590
C13	H31	1.083167
C13	C15	1.382082
C14	C19	1.522605
C15	H32	1.082168
C16	H34	1.090032
C16	H35	1.090677
C16	H33	1.090162
C17	H37	1.090249
C17	H38	1.089900
C17	H36	1.089839
C18	H39	1.101525
C18	C20	1.515602
C18	H40	1.100325
C19	H42	1.086474
C19	H41	1.086912
C20	H44	1.093807
C20	H43	1.093279
C20	C21	1.522437
C21	H45	1.091603
C21	H46	1.088907
C21	H47	1.090013

Total SCF energy

	Value	Units
Total Energy	-1328.97255504	Eh
Nuclear Repulsion	1995.70776211	Eh
Electronic Energy	-3324.68031715	Eh
One Electron Energy	-5782.71323431	Eh
Two Electron Energy	2458.03291716	Eh
Potential Energy	-2653.26763467	Eh
Kinetic Energy	1324.29507963	Eh
Virial Ratio	2.00353205
Dispersion correction	-0.028063570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.62269	-20.80638	-0.18369
y	17.73309	-16.18640	1.54669
z	-11.48415	11.04550	-0.43865
μ [Debye]			4.11300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97255504	Eh
Final Single Point Energy	-1329.00061861
Nuclear Repulsion	1995.70776211	Eh
Dispersion correction	-0.028063570	Eh

Report data

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