pretilachlor_CONF167_gas

Title:	pretilachlor_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366624
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_CONF167_gas
Cl	-0.614426	-2.712451	1.377430
O	2.036324	-0.028727	-1.863240
O	1.819729	-0.440326	2.095080
N	0.381504	0.436535	0.588369
C	-0.973101	0.785236	0.293659
C	-1.676996	0.113794	-0.711348
C	-1.572021	1.817471	1.033091
C	1.442888	1.278436	0.039301
C	-1.078247	-0.970175	-1.565956
C	-0.840530	2.595347	2.097163
C	2.550037	0.547823	-0.696003
C	-3.002323	0.478615	-0.939206
C	-2.893943	2.150302	0.766887
C	0.695070	-0.358433	1.649472
C	-3.610326	1.482803	-0.211351
C	-0.960853	-0.555105	-3.030128
C	-0.408507	3.979178	1.613234
C	2.988963	-0.685318	-2.660035
C	-0.427469	-1.175674	2.271126
C	3.538600	-1.973944	-2.062478
C	2.457446	-2.968432	-1.667039
H	0.969958	1.983436	-0.644061
H	1.905428	1.860751	0.842546
H	-1.704761	-1.861794	-1.486540
H	-0.096660	-1.250646	-1.197667
H	-1.499974	2.714176	2.960578
H	0.032597	2.054918	2.463558
H	3.323034	1.294313	-0.939327
H	3.016863	-0.189482	-0.037820
H	-3.566005	-0.045291	-1.701804
H	-3.367935	2.936832	1.342716
H	-4.643530	1.742864	-0.400934
H	-1.932441	-0.330853	-3.472088
H	-0.510751	-1.357411	-3.615962
H	-0.330543	0.326095	-3.135409
H	0.268188	3.911591	0.761867
H	0.105113	4.524328	2.405373
H	-1.267011	4.573770	1.300966
H	2.478300	-0.912656	-3.599362
H	3.821479	-0.007402	-2.902362
H	-1.393574	-0.678271	2.272306
H	-0.138833	-1.423018	3.289092
H	4.196350	-2.418378	-2.815158
H	4.179982	-1.760891	-1.203059
H	2.894562	-3.917189	-1.356697
H	1.782863	-3.173834	-2.500604
H	1.851741	-2.605538	-0.837079

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	1.787548
O2	C11	1.399555
O2	C18	1.404819
O3	C14	1.212490
N4	C8	1.461783
N4	C14	1.362438
N4	C5	1.429476
C5	C7	1.403914
C5	C6	1.398693
C6	C9	1.504608
C6	C12	1.393379
C7	C10	1.507455
C7	C13	1.388927
C8	H23	1.094640
C8	C11	1.516656
C8	H22	1.089803
C9	H25	1.085271
C9	H24	1.092617
C9	C16	1.526389
C10	C17	1.528339
C10	H26	1.092919
C10	H27	1.090257
C11	H29	1.093046
C11	H28	1.101807
C12	C15	1.381244
C12	H30	1.083407
C13	C15	1.384091
C13	H31	1.083917
C14	C19	1.521325
C15	H32	1.082166
C16	H35	1.088526
C16	H34	1.090637
C16	H33	1.090688
C17	H38	1.089991
C17	H36	1.089638
C17	H37	1.090173
C18	C20	1.523067
C18	H39	1.093067
C18	H40	1.100625
C19	H42	1.086621
C19	H41	1.086632
C20	C21	1.521273
C20	H43	1.093930
C20	H44	1.093327
C21	H47	1.089681
C21	H45	1.089735
C21	H46	1.091825

Total SCF energy

	Value	Units
Total Energy	-1328.97120248	Eh
Nuclear Repulsion	2011.96463066	Eh
Electronic Energy	-3340.93583314	Eh
One Electron Energy	-5815.41693738	Eh
Two Electron Energy	2474.48110424	Eh
Potential Energy	-2653.27147754	Eh
Kinetic Energy	1324.30027505	Eh
Virial Ratio	2.00352709
Dispersion correction	-0.029305009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84598	-10.28307	-0.43709
y	10.21419	-9.28272	0.93147
z	-15.24972	14.89247	-0.35726
μ [Debye]			2.76847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97120248	Eh
Final Single Point Energy	-1329.00050749
Nuclear Repulsion	2011.96463066	Eh
Dispersion correction	-0.029305009	Eh

Report data

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