pretilachlor_CONF63_gas

Title:	pretilachlor_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366520
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_CONF63_gas
Cl	0.365751	-1.648502	2.681750
O	2.596199	0.699618	-0.917705
O	0.899888	-2.223321	-0.274264
N	-0.207330	-0.310661	-0.770153
C	-1.253431	0.625987	-0.514378
C	-2.476306	0.443513	-1.176622
C	-1.039394	1.729270	0.321195
C	0.547386	-0.121295	-2.002851
C	-2.772026	-0.773281	-2.013695
C	0.235170	1.946935	1.096156
C	1.636340	0.940836	-1.897845
C	-3.475466	1.393186	-1.009280
C	-2.069724	2.657491	0.456449
C	0.070688	-1.389273	0.012704
C	-3.273042	2.500460	-0.203946
C	-3.527354	-1.840029	-1.223308
C	0.013172	2.027294	2.605015
C	3.538626	-0.303386	-1.224103
C	-0.741825	-1.544016	1.291718
C	4.522471	-0.420913	-0.077176
C	3.879193	-0.840609	1.237760
H	0.961922	-1.082650	-2.302749
H	-0.143018	0.191779	-2.790798
H	-1.861184	-1.211473	-2.421055
H	-3.375131	-0.472781	-2.873775
H	0.960031	1.164934	0.882446
H	0.697703	2.877690	0.754745
H	2.093137	1.044770	-2.894874
H	1.179135	1.905456	-1.660965
H	-4.422078	1.261428	-1.520115
H	-1.918547	3.523194	1.089535
H	-4.055256	3.239377	-0.089207
H	-2.943758	-2.192721	-0.373165
H	-3.750169	-2.704105	-1.849225
H	-4.469236	-1.453426	-0.833836
H	-0.421119	1.107861	2.995106
H	-0.644616	2.850835	2.883231
H	0.963625	2.179071	3.116070
H	3.052393	-1.273297	-1.382945
H	4.072332	-0.045987	-2.152016
H	-1.286862	-2.485960	1.239405
H	-1.447823	-0.741627	1.484659
H	5.276369	-1.156870	-0.369729
H	5.052494	0.527825	0.044845
H	3.334210	-1.778371	1.132755
H	3.172315	-0.093949	1.596122
H	4.635244	-0.975692	2.011744

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	1.780402
O2	C11	1.392907
O2	C18	1.409988
O3	C14	1.210603
N4	C5	1.427255
N4	C8	1.457738
N4	C14	1.361456
C5	C6	1.402600
C5	C7	1.400438
C6	C12	1.388597
C6	C9	1.506230
C7	C13	1.393366
C7	C10	1.507467
C8	C11	1.524785
C8	H22	1.089028
C8	H23	1.093405
C9	H25	1.092599
C9	H24	1.089765
C9	C16	1.527476
C10	C17	1.527218
C10	H26	1.087484
C10	H27	1.093985
C11	H28	1.101605
C11	H29	1.093453
C12	C15	1.384050
C12	H30	1.083691
C13	H31	1.083095
C13	C15	1.381577
C14	C19	1.523154
C15	H32	1.082138
C16	H35	1.090088
C16	H34	1.089975
C16	H33	1.089825
C17	H38	1.089759
C17	H37	1.090096
C17	H36	1.089099
C18	C20	1.515653
C18	H39	1.096531
C18	H40	1.100963
C19	H41	1.089523
C19	H42	1.086042
C20	C21	1.522829
C20	H43	1.093427
C20	H44	1.093580
C21	H45	1.089693
C21	H47	1.090372
C21	H46	1.088853

Total SCF energy

	Value	Units
Total Energy	-1328.97210672	Eh
Nuclear Repulsion	2017.10657662	Eh
Electronic Energy	-3346.07868335	Eh
One Electron Energy	-5825.60032395	Eh
Two Electron Energy	2479.52164061	Eh
Potential Energy	-2653.27068924	Eh
Kinetic Energy	1324.29858252	Eh
Virial Ratio	2.00352906
Dispersion correction	-0.029460766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.24307	-5.41249	-1.16942
y	6.02053	-5.17075	0.84978
z	-8.30550	7.36688	-0.93862
μ [Debye]			4.38096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97210672	Eh
Final Single Point Energy	-1329.00156749
Nuclear Repulsion	2017.10657662	Eh
Dispersion correction	-0.029460766	Eh

Report data

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