pretilachlor_CONF1664_gas

Title:	pretilachlor_CONF1664_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366625
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_CONF1664_gas
Cl	-1.333821	-1.778076	2.942339
O	3.170129	-0.034325	-1.297377
O	0.235178	-2.638927	0.320714
N	-0.322345	-0.543497	-0.306222
C	-1.239760	0.548701	-0.329892
C	-2.143318	0.629828	-1.398150
C	-1.192380	1.538256	0.659739
C	0.863896	-0.453509	-1.150932
C	-2.243223	-0.437960	-2.456194
C	-0.215493	1.497820	1.809099
C	2.122850	-0.103218	-0.372114
C	-3.005869	1.716443	-1.461889
C	-2.075436	2.610250	0.553914
C	-0.535266	-1.706983	0.369539
C	-2.972844	2.703439	-0.493161
C	-3.313017	-1.479427	-2.135379
C	-0.830339	1.822023	3.166991
C	4.433348	0.112524	-0.707147
C	-1.795015	-1.805132	1.216567
C	5.489736	0.185679	-1.791248
C	6.889230	0.319867	-1.208267
H	1.016982	-1.403391	-1.665419
H	0.681419	0.310810	-1.907182
H	-1.287603	-0.939462	-2.608057
H	-2.487142	0.037404	-3.408786
H	0.257873	0.519786	1.870693
H	0.592400	2.207269	1.602746
H	1.993552	0.856384	0.149028
H	2.310955	-0.869488	0.391410
H	-3.707037	1.788969	-2.284936
H	-2.054675	3.392451	1.301437
H	-3.644057	3.549759	-0.556808
H	-4.289915	-1.014964	-1.999710
H	-3.081137	-2.028284	-1.222571
H	-3.396891	-2.209799	-2.940009
H	-0.080942	1.714429	3.950416
H	-1.649846	1.144263	3.398882
H	-1.208880	2.842050	3.222337
H	4.473138	1.022621	-0.087644
H	4.646627	-0.732135	-0.033928
H	-2.261420	-2.769176	1.023781
H	-2.519624	-1.012845	1.054191
H	5.428366	-0.712179	-2.410762
H	5.273945	1.032988	-2.446417
H	6.987429	1.221279	-0.601193
H	7.639770	0.375002	-1.995967
H	7.142636	-0.532159	-0.575511

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	1.786539
O2	C18	1.402019
O2	C11	1.399161
O3	C14	1.210160
N4	C14	1.362236
N4	C8	1.459041
N4	C5	1.426572
C5	C6	1.401490
C5	C7	1.400298
C6	C12	1.388808
C6	C9	1.506522
C7	C13	1.392896
C7	C10	1.508964
C8	H22	1.091058
C8	C11	1.521258
C8	H23	1.090594
C9	H25	1.092199
C9	H24	1.089851
C9	C16	1.527100
C10	H26	1.088310
C10	H27	1.094802
C10	C17	1.525455
C11	H29	1.097963
C11	H28	1.099610
C12	C15	1.383360
C12	H30	1.083653
C13	H31	1.082155
C13	C15	1.382169
C14	C19	1.521203
C15	H32	1.082051
C16	H33	1.090166
C16	H35	1.089912
C16	H34	1.090060
C17	H38	1.089409
C17	H37	1.088450
C17	H36	1.089462
C18	C20	1.515448
C18	H40	1.100982
C18	H39	1.101655
C19	H41	1.088155
C19	H42	1.085883
C20	C21	1.521991
C20	H44	1.092586
C20	H43	1.092572
C21	H45	1.091204
C21	H46	1.089413
C21	H47	1.091120

Total SCF energy

	Value	Units
Total Energy	-1328.97203255	Eh
Nuclear Repulsion	1916.63690304	Eh
Electronic Energy	-3245.60893559	Eh
One Electron Energy	-5624.17345316	Eh
Two Electron Energy	2378.56451757	Eh
Potential Energy	-2653.27205345	Eh
Kinetic Energy	1324.30002091	Eh
Virial Ratio	2.00352791
Dispersion correction	-0.025254852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69501	-18.28994	-0.59493
y	10.62353	-9.36279	1.26075
z	-12.70179	12.18809	-0.51370
μ [Debye]			3.77636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97203255	Eh
Final Single Point Energy	-1328.9972874
Nuclear Repulsion	1916.63690304	Eh
Dispersion correction	-0.025254852	Eh

Report data

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