pretilachlor_CONF68_gas

Title:	pretilachlor_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366509
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_CONF68_gas
Cl	-1.778650	-1.200698	2.977248
O	2.232755	0.323447	-1.609824
O	1.472338	-1.430901	1.920530
N	0.331981	0.069757	0.676635
C	-0.914493	0.556868	0.180367
C	-1.440842	0.053475	-1.016064
C	-1.593943	1.539620	0.912645
C	1.511147	0.925931	0.583101
C	-0.753861	-1.006710	-1.837242
C	-1.071520	2.112350	2.204108
C	2.641767	0.386594	-0.270723
C	-2.669175	0.539930	-1.453054
C	-2.808633	2.009444	0.427909
C	0.430751	-1.067128	1.417042
C	-3.349096	1.512154	-0.743603
C	-0.458228	-0.551086	-3.263508
C	-0.583390	3.552594	2.059645
C	3.178869	-0.246777	-2.478260
C	-0.837578	-1.881802	1.619196
C	3.229633	-1.768331	-2.429789
C	4.269180	-2.320394	-3.395065
H	1.184633	1.882040	0.175352
H	1.908818	1.114581	1.583818
H	-1.390213	-1.897220	-1.869212
H	0.179023	-1.308648	-1.367617
H	-1.875745	2.081294	2.942755
H	-0.276701	1.492562	2.616512
H	3.493184	1.076168	-0.159053
H	2.968412	-0.584166	0.111911
H	-3.100486	0.145725	-2.365260
H	-3.347308	2.760828	0.993268
H	-4.304657	1.875099	-1.098944
H	-1.368978	-0.332737	-3.821252
H	0.078733	-1.327697	-3.809643
H	0.156364	0.346668	-3.258896
H	-1.378120	4.211106	1.708367
H	0.239520	3.631378	1.349175
H	-0.232422	3.938621	3.016843
H	2.901413	0.071650	-3.486878
H	4.182150	0.162993	-2.283509
H	-0.548957	-2.892673	1.894625
H	-1.490761	-1.910945	0.751082
H	3.455431	-2.112402	-1.417235
H	2.241838	-2.166231	-2.677250
H	4.066842	-2.011938	-4.422207
H	4.285317	-3.409450	-3.378026
H	5.272601	-1.974987	-3.141078

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	1.787127
O2	C18	1.405158
O2	C11	1.401595
O3	C14	1.212738
N4	C8	1.460211
N4	C14	1.360318
N4	C5	1.427325
C5	C7	1.401315
C5	C6	1.400677
C6	C12	1.391546
C6	C9	1.506741
C7	C13	1.389667
C7	C10	1.506261
C8	H22	1.089502
C8	H23	1.093236
C8	C11	1.515982
C9	C16	1.526180
C9	H24	1.094977
C9	H25	1.087192
C10	C17	1.527561
C10	H26	1.092402
C10	H27	1.089014
C11	H28	1.101314
C11	H29	1.093380
C12	H30	1.083304
C12	C15	1.382329
C13	H31	1.083688
C13	C15	1.382692
C14	C19	1.520927
C15	H32	1.082171
C16	H34	1.090741
C16	H33	1.090055
C16	H35	1.087983
C17	H36	1.090243
C17	H38	1.090148
C17	H37	1.090025
C18	H40	1.101096
C18	H39	1.093475
C18	C20	1.523172
C19	H41	1.086749
C19	H42	1.086793
C20	H43	1.092994
C20	C21	1.522232
C20	H44	1.093298
C21	H47	1.091178
C21	H46	1.089309
C21	H45	1.091378

Total SCF energy

	Value	Units
Total Energy	-1328.97185256	Eh
Nuclear Repulsion	1986.66537750	Eh
Electronic Energy	-3315.63723007	Eh
One Electron Energy	-5764.64741907	Eh
Two Electron Energy	2449.01018901	Eh
Potential Energy	-2653.27184846	Eh
Kinetic Energy	1324.29999589	Eh
Virial Ratio	2.00352779
Dispersion correction	-0.027962662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.40329	-18.47497	-0.07168
y	4.59241	-4.19194	0.40047
z	-24.70818	23.66331	-1.04487
μ [Debye]			2.85008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97185256	Eh
Final Single Point Energy	-1328.99981523
Nuclear Repulsion	1986.6653775	Eh
Dispersion correction	-0.027962662	Eh

Report data

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