pretilachlor_CONF172_gas

Title:	pretilachlor_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366618
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_CONF172_gas
Cl	-0.642450	-2.841716	1.395667
O	2.180113	-0.356966	-1.572547
O	1.579141	-0.746495	1.732767
N	0.290715	0.656124	0.505920
C	-0.989136	1.134237	0.094804
C	-1.660554	0.547303	-0.985237
C	-1.523157	2.244532	0.764931
C	1.449891	1.382289	0.003544
C	-1.154137	-0.673094	-1.712502
C	-0.868171	2.848621	1.979167
C	1.855265	0.987818	-1.412802
C	-2.867148	1.113760	-1.391106
C	-2.729910	2.773274	0.326461
C	0.486247	-0.393995	1.350992
C	-3.397735	2.216830	-0.750576
C	-2.169606	-1.812612	-1.752394
C	-1.436667	2.284130	3.279828
C	3.438970	-0.739857	-1.066080
C	-0.755411	-1.122524	1.848100
C	3.696773	-2.184476	-1.442253
C	3.737503	-2.427873	-2.944239
H	1.213620	2.449511	-0.007133
H	2.273397	1.242119	0.702592
H	-0.228077	-1.036192	-1.273010
H	-0.898553	-0.389894	-2.738020
H	0.211309	2.700270	1.969154
H	-1.025555	3.929470	1.962637
H	1.028852	1.197044	-2.097307
H	2.688167	1.643041	-1.713432
H	-3.396501	0.681798	-2.231129
H	-3.147916	3.633001	0.836898
H	-4.332149	2.644166	-1.090023
H	-2.460069	-2.123782	-0.750017
H	-1.738865	-2.680393	-2.251004
H	-3.075926	-1.541130	-2.293660
H	-1.250402	1.213827	3.366460
H	-2.514601	2.434469	3.339797
H	-0.980767	2.766180	4.144716
H	4.226307	-0.097294	-1.491364
H	3.478281	-0.634502	0.023120
H	-1.696124	-0.735761	1.467800
H	-0.767568	-1.074199	2.936263
H	4.649361	-2.475989	-0.992274
H	2.934830	-2.812580	-0.974178
H	4.505190	-1.816042	-3.422180
H	2.784386	-2.187720	-3.412798
H	3.964230	-3.470480	-3.167513

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	1.781313
O2	C11	1.392655
O2	C18	1.409906
O3	C14	1.210135
N4	C14	1.362031
N4	C8	1.457184
N4	C5	1.426754
C5	C7	1.402499
C5	C6	1.400636
C6	C9	1.508225
C6	C12	1.393367
C7	C13	1.388552
C7	C10	1.506087
C8	H22	1.093115
C8	H23	1.089256
C8	C11	1.525114
C9	C16	1.526850
C9	H25	1.094172
C9	H24	1.087465
C10	H27	1.092372
C10	C17	1.527598
C10	H26	1.089672
C11	H28	1.093289
C11	H29	1.101554
C12	H30	1.082795
C12	C15	1.381508
C13	H31	1.083700
C13	C15	1.384062
C14	C19	1.523019
C15	H32	1.082114
C16	H34	1.089584
C16	H35	1.089994
C16	H33	1.089016
C17	H36	1.089839
C17	H37	1.090018
C17	H38	1.090068
C18	H40	1.094989
C18	C20	1.514890
C18	H39	1.101659
C19	H41	1.085889
C19	H42	1.089303
C20	C21	1.522124
C20	H44	1.092779
C20	H43	1.093108
C21	H45	1.091837
C21	H47	1.090085
C21	H46	1.088877

Total SCF energy

	Value	Units
Total Energy	-1328.97197028	Eh
Nuclear Repulsion	1993.02959870	Eh
Electronic Energy	-3322.00156898	Eh
One Electron Energy	-5777.40591780	Eh
Two Electron Energy	2455.40434882	Eh
Potential Energy	-2653.27504612	Eh
Kinetic Energy	1324.30307584	Eh
Virial Ratio	2.00352555
Dispersion correction	-0.027806027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.76255	-8.45781	-0.69525
y	7.60134	-6.07708	1.52426
z	-10.76470	10.51099	-0.25371
μ [Debye]			4.30692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97197028	Eh
Final Single Point Energy	-1328.99977631
Nuclear Repulsion	1993.0295987	Eh
Dispersion correction	-0.027806027	Eh

Report data

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