pretilachlor_CONF1257_gas

Title:	pretilachlor_CONF1257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366657
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_CONF1257_gas
Cl	-0.343560	-2.947490	2.405410
O	2.384397	0.831137	-1.100376
O	0.608316	-2.357827	-0.256091
N	-0.274619	-0.296921	-0.552269
C	-1.322045	0.608859	-0.200388
C	-2.609917	0.381744	-0.707581
C	-1.058744	1.702915	0.632324
C	0.341343	-0.153949	-1.868712
C	-2.939995	-0.773890	-1.616500
C	0.303346	1.994327	1.200422
C	1.858807	-0.194380	-1.896467
C	-3.626231	1.267918	-0.370702
C	-2.107443	2.561884	0.947917
C	-0.084967	-1.453782	0.144717
C	-3.380511	2.353420	0.450941
C	-3.094632	-0.341481	-3.073821
C	0.946659	3.222490	0.561232
C	3.694053	0.602656	-0.639547
C	-0.820558	-1.518712	1.481600
C	3.752815	-0.294201	0.589935
C	5.186737	-0.522776	1.046682
H	-0.020319	-0.934255	-2.547364
H	0.001035	0.802530	-2.266888
H	-3.876320	-1.226347	-1.280274
H	-2.188959	-1.561581	-1.550821
H	0.204943	2.157190	2.277624
H	0.965443	1.141957	1.067609
H	2.209576	-1.179655	-1.584485
H	2.162113	-0.064422	-2.946651
H	-4.625864	1.095904	-0.752465
H	-1.917773	3.405133	1.601577
H	-4.183414	3.030545	0.711306
H	-2.175833	0.101087	-3.458043
H	-3.884748	0.401349	-3.184333
H	-3.345959	-1.192752	-3.706495
H	0.342726	4.117809	0.713395
H	1.078691	3.078987	-0.508870
H	1.930403	3.408114	0.993345
H	4.324995	0.183762	-1.437707
H	4.112125	1.583787	-0.397066
H	-1.898863	-1.556536	1.323287
H	-0.616475	-0.634624	2.084456
H	3.175788	0.168355	1.395333
H	3.274612	-1.255309	0.384550
H	5.775413	-1.025103	0.277292
H	5.221305	-1.144246	1.940573
H	5.688514	0.417737	1.281851

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	1.767020
O2	C18	1.407041
O2	C11	1.400604
O3	C14	1.207719
N4	C5	1.428761
N4	C14	1.363849
N4	C8	1.460436
C5	C7	1.399891
C5	C6	1.402655
C6	C12	1.389851
C6	C9	1.506843
C7	C13	1.391832
C7	C10	1.504309
C8	H23	1.090507
C8	C11	1.518256
C8	H22	1.095557
C9	H24	1.092918
C9	H25	1.090333
C9	C16	1.527964
C10	H27	1.087449
C10	H26	1.093879
C10	C17	1.526696
C11	H29	1.100804
C11	H28	1.091393
C12	H30	1.083789
C12	C15	1.383398
C13	H31	1.083658
C13	C15	1.382442
C14	C19	1.527274
C15	H32	1.082100
C16	H35	1.090002
C16	H33	1.089809
C16	H34	1.090088
C17	H36	1.090635
C17	H37	1.087724
C17	H38	1.090381
C18	H39	1.100281
C18	H40	1.093709
C18	C20	1.522968
C19	H42	1.089356
C19	H41	1.090521
C20	C21	1.522168
C20	H43	1.093428
C20	H44	1.092973
C21	H45	1.091253
C21	H46	1.089248
C21	H47	1.091627

Total SCF energy

	Value	Units
Total Energy	-1328.97048926	Eh
Nuclear Repulsion	1975.60345007	Eh
Electronic Energy	-3304.57393933	Eh
One Electron Energy	-5742.46260900	Eh
Two Electron Energy	2437.88866967	Eh
Potential Energy	-2653.27034086	Eh
Kinetic Energy	1324.29985160	Eh
Virial Ratio	2.00352687
Dispersion correction	-0.027670736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68936	-13.23156	-0.54220
y	16.88948	-15.60826	1.28122
z	-12.69891	12.17479	-0.52412
μ [Debye]			3.77884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97048926	Eh
Final Single Point Energy	-1328.99816
Nuclear Repulsion	1975.60345007	Eh
Dispersion correction	-0.027670736	Eh

Report data

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