pretilachlor_CONF64_gas

Title:	pretilachlor_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366515
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_CONF64_gas
Cl	-2.252991	-2.384209	1.383085
O	2.736519	0.601423	-0.095212
O	1.119124	-2.187736	0.758447
N	-0.020302	-0.458931	-0.166144
C	-1.086127	0.485617	-0.111970
C	-2.209066	0.272239	-0.928523
C	-0.989372	1.613010	0.714057
C	0.866562	-0.403813	-1.316880
C	-2.317081	-0.941292	-1.819514
C	0.180104	1.871083	1.632092
C	1.914319	0.696249	-1.221814
C	-3.226138	1.217547	-0.908816
C	-2.044335	2.521571	0.714471
C	0.197943	-1.401994	0.791876
C	-3.148535	2.333157	-0.092608
C	-3.725047	-1.508261	-1.955455
C	0.876275	3.205283	1.375699
C	3.783989	-0.338827	-0.180229
C	-0.813620	-1.473170	1.925429
C	5.003620	0.202316	-0.912889
C	6.129723	-0.820735	-0.954792
H	1.329893	-1.381999	-1.438631
H	0.270125	-0.220231	-2.214052
H	-1.664969	-1.728570	-1.443645
H	-1.936685	-0.688921	-2.815521
H	-0.181567	1.856183	2.665643
H	0.922534	1.080001	1.555873
H	2.488184	0.697731	-2.159757
H	1.413167	1.666127	-1.166412
H	-4.101149	1.077574	-1.529243
H	-1.995939	3.389261	1.361173
H	-3.956725	3.052786	-0.082238
H	-3.698356	-2.443619	-2.513687
H	-4.399881	-0.838454	-2.487828
H	-4.157373	-1.714855	-0.977098
H	1.714777	3.331313	2.059735
H	0.206455	4.053980	1.513621
H	1.270989	3.258259	0.362055
H	4.053498	-0.589578	0.848185
H	3.449820	-1.276314	-0.641549
H	-1.155596	-0.505409	2.282018
H	-0.364644	-2.027297	2.745084
H	4.736115	0.486995	-1.934980
H	5.342670	1.115573	-0.417936
H	5.824723	-1.731185	-1.473284
H	6.445183	-1.107759	0.049620
H	7.004216	-0.426981	-1.471776

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	1.787713
O2	C11	1.397940
O2	C18	1.410139
O3	C14	1.211232
N4	C14	1.361911
N4	C5	1.425163
N4	C8	1.453877
C5	C6	1.404735
C5	C7	1.400963
C6	C12	1.388680
C6	C9	1.509367
C7	C10	1.508994
C7	C13	1.392275
C8	H22	1.089195
C8	H23	1.092866
C8	C11	1.522159
C9	H24	1.089190
C9	H25	1.095638
C9	C16	1.523910
C10	H26	1.095105
C10	H27	1.087576
C10	C17	1.526591
C11	H28	1.099573
C11	H29	1.093108
C12	C15	1.384487
C12	H30	1.081742
C13	H31	1.083260
C13	C15	1.380628
C14	C19	1.520943
C15	H32	1.082194
C16	H33	1.089601
C16	H34	1.089708
C16	H35	1.089389
C17	H37	1.089939
C17	H36	1.089438
C17	H38	1.089073
C18	C20	1.522211
C18	H39	1.092312
C18	H40	1.096981
C19	H41	1.086584
C19	H42	1.086495
C20	H44	1.092690
C20	H43	1.094199
C20	C21	1.522004
C21	H46	1.091211
C21	H47	1.089519
C21	H45	1.091228

Total SCF energy

	Value	Units
Total Energy	-1328.97109850	Eh
Nuclear Repulsion	1978.05783986	Eh
Electronic Energy	-3307.02893836	Eh
One Electron Energy	-5747.48434472	Eh
Two Electron Energy	2440.45540636	Eh
Potential Energy	-2653.27234744	Eh
Kinetic Energy	1324.30124894	Eh
Virial Ratio	2.00352627
Dispersion correction	-0.027268135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.27415	-21.37487	-0.10072
y	12.33144	-11.30235	1.02909
z	-11.25337	10.69971	-0.55366
μ [Debye]			2.98128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9710985	Eh
Final Single Point Energy	-1328.99836663
Nuclear Repulsion	1978.05783986	Eh
Dispersion correction	-0.027268135	Eh

Report data

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