pretilachlor_CONF696_gas

Title:	pretilachlor_CONF696_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366506
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_CONF696_gas
Cl	-0.688995	-2.467931	1.612408
O	1.973574	-0.480400	-1.680114
O	1.577412	-0.066675	2.153134
N	0.215200	0.610733	0.478232
C	-1.118363	0.981628	0.120216
C	-1.830796	0.239530	-0.827436
C	-1.684759	2.111273	0.729689
C	1.320699	1.288121	-0.197781
C	-1.257248	-0.944684	-1.554013
C	-0.963560	2.937220	1.765602
C	2.443856	0.390921	-0.689758
C	-3.132897	0.631638	-1.127200
C	-2.983334	2.472106	0.391337
C	0.477197	-0.041349	1.645213
C	-3.710130	1.733622	-0.525843
C	-0.986815	-0.633361	-3.024055
C	-1.439512	2.653171	3.189755
C	2.681101	-1.688378	-1.791724
C	-0.670005	-0.811264	2.283857
C	4.083397	-1.545575	-2.366310
C	4.761119	-2.901221	-2.512217
H	0.891942	1.825724	-1.043113
H	1.767887	2.036849	0.464387
H	-1.964798	-1.774264	-1.480770
H	-0.339895	-1.279304	-1.080011
H	0.115297	2.794785	1.713175
H	-1.134288	3.993437	1.543527
H	3.226858	1.055634	-1.082391
H	2.883575	-0.156426	0.148945
H	-3.700708	0.053904	-1.846973
H	-3.428787	3.343977	0.856512
H	-4.723740	2.020519	-0.773748
H	-0.260363	0.170399	-3.127289
H	-1.895593	-0.335982	-3.548825
H	-0.581718	-1.508512	-3.532718
H	-0.940964	3.310361	3.902051
H	-1.227748	1.627850	3.493513
H	-2.514331	2.807770	3.287922
H	2.734978	-2.192270	-0.814903
H	2.082740	-2.328697	-2.445487
H	-1.653955	-0.381912	2.117600
H	-0.477763	-0.892185	3.350794
H	4.026887	-1.045688	-3.336626
H	4.691546	-0.905754	-1.720131
H	4.849499	-3.408069	-1.549791
H	5.765765	-2.801197	-2.921419
H	4.200109	-3.558821	-3.178490

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	1.787666
O2	C11	1.400418
O2	C18	1.404372
O3	C14	1.212064
N4	C14	1.362240
N4	C8	1.462182
N4	C5	1.429730
C5	C7	1.402982
C5	C6	1.398683
C6	C12	1.392506
C6	C9	1.503075
C7	C13	1.389597
C7	C10	1.508454
C8	C11	1.519372
C8	H22	1.089695
C8	H23	1.095006
C9	H24	1.092792
C9	C16	1.526787
C9	H25	1.085442
C10	H27	1.092730
C10	C17	1.528210
C10	H26	1.089481
C11	H29	1.093784
C11	H28	1.099589
C12	H30	1.083632
C12	C15	1.381737
C13	H31	1.083963
C13	C15	1.383767
C14	C19	1.522073
C15	H32	1.082207
C16	H35	1.090289
C16	H34	1.090732
C16	H33	1.088311
C17	H37	1.090136
C17	H38	1.090309
C17	H36	1.089869
C18	C20	1.522162
C18	H39	1.100450
C18	H40	1.093367
C19	H42	1.087134
C19	H41	1.086343
C20	H44	1.093967
C20	H43	1.092975
C20	C21	1.522620
C21	H47	1.091371
C21	H46	1.089387
C21	H45	1.091316

Total SCF energy

	Value	Units
Total Energy	-1328.97010576	Eh
Nuclear Repulsion	1977.15991625	Eh
Electronic Energy	-3306.13002201	Eh
One Electron Energy	-5745.72274555	Eh
Two Electron Energy	2439.59272354	Eh
Potential Energy	-2653.26767516	Eh
Kinetic Energy	1324.29756941	Eh
Virial Ratio	2.00352831
Dispersion correction	-0.027606575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62501	-13.09274	-0.46773
y	5.82287	-5.01984	0.80303
z	-14.33406	13.91493	-0.41913
μ [Debye]			2.59126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97010576	Eh
Final Single Point Energy	-1328.99771233
Nuclear Repulsion	1977.15991625	Eh
Dispersion correction	-0.027606575	Eh

Report data

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