pretilachlor_CONF26_octanol

Title:	pretilachlor_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366367
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_CONF26_octanol
Cl	-2.284561	-1.662646	2.594402
O	2.351291	0.490083	-1.032733
O	-0.180604	-3.496010	0.786573
N	0.134967	-1.338794	0.167125
C	-0.393425	-0.016080	0.050321
C	-1.035688	0.367335	-1.135431
C	-0.250638	0.871243	1.123610
C	1.564561	-1.561867	-0.045777
C	-1.215719	-0.560867	-2.311241
C	0.477909	0.522834	2.394551
C	2.155850	-0.881306	-1.260353
C	-1.542287	1.661072	-1.221164
C	-0.784185	2.150749	0.998120
C	-0.622967	-2.374016	0.597526
C	-1.424768	2.546071	-0.163106
C	-2.674208	-0.763170	-2.712641
C	1.813604	1.253533	2.512712
C	2.936884	1.149942	-2.132077
C	-2.091708	-2.102944	0.867599
C	3.257401	2.582325	-1.760586
C	2.039515	3.411103	-1.380544
H	2.129598	-1.273378	0.845666
H	1.711387	-2.631670	-0.175401
H	-0.767512	-1.532214	-2.107864
H	-0.669798	-0.151342	-3.165567
H	-0.151586	0.796032	3.244313
H	0.640345	-0.550972	2.477201
H	3.119534	-1.370915	-1.460423
H	1.530178	-1.058277	-2.144593
H	-2.037769	1.979750	-2.130390
H	-0.693475	2.845583	1.825099
H	-1.829570	3.546839	-0.245903
H	-3.149580	0.170157	-3.014935
H	-3.261431	-1.185571	-1.896213
H	-2.741860	-1.450819	-3.556510
H	2.477793	1.016108	1.683003
H	2.321209	0.976367	3.436542
H	1.677110	2.335225	2.526993
H	3.856743	0.633493	-2.440056
H	2.258204	1.129220	-2.997122
H	-2.652980	-3.018346	0.699730
H	-2.527833	-1.303451	0.279794
H	3.986319	2.589042	-0.945171
H	3.758229	3.033663	-2.620591
H	1.558254	3.037240	-0.477039
H	1.294484	3.411882	-2.178585
H	2.318684	4.448553	-1.192872

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	1.792457
O2	C11	1.403822
O2	C18	1.409571
O3	C14	1.220776
N4	C8	1.462473
N4	C14	1.353290
N4	C5	1.429130
C5	C7	1.399886
C5	C6	1.401969
C6	C12	1.392030
C6	C9	1.508807
C7	C13	1.391961
C7	C10	1.505809
C8	H23	1.087584
C8	H22	1.094150
C8	C11	1.512607
C9	H25	1.093441
C9	C16	1.526184
C9	H24	1.088929
C10	H27	1.089163
C10	C17	1.527077
C10	H26	1.092244
C11	H29	1.097572
C11	H28	1.099287
C12	C15	1.384385
C12	H30	1.083397
C13	C15	1.383861
C13	H31	1.083936
C14	C19	1.517768
C15	H32	1.082708
C16	H34	1.090783
C16	H35	1.090666
C16	H33	1.090165
C17	H36	1.089006
C17	H38	1.090363
C17	H37	1.089929
C18	C20	1.514086
C18	H40	1.099699
C18	H39	1.098959
C19	H42	1.083932
C19	H41	1.086815
C20	C21	1.521365
C20	H44	1.092769
C20	H43	1.093740
C21	H47	1.090623
C21	H45	1.089820
C21	H46	1.091761

Solvation input


CPCM Dielectric	-0.02719861Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.99519538	Eh
Nuclear Repulsion	2026.99747456	Eh
Electronic Energy	-3355.99266994	Eh
One Electron Energy	-5845.76544921	Eh
Two Electron Energy	2489.77277927	Eh
Potential Energy	-2653.26363838	Eh
Kinetic Energy	1324.26844300	Eh
Virial Ratio	2.00356933
Dispersion correction	-0.030088546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.64243	-16.33042	0.31200
y	18.33247	-16.81624	1.51623
z	-18.80014	16.88596	-1.91417
μ [Debye]			6.25735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99519538	Eh
Final Single Point Energy	-1329.02528393
CPCM Dielectric	-0.02719861	Eh
Nuclear Repulsion	2026.99747456	Eh
Dispersion correction	-0.030088546	Eh

Report data

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