pretilachlor_CONF1747_octanol

Title:	pretilachlor_CONF1747_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366384
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_CONF1747_octanol
Cl	-0.810152	-3.211987	1.733603
O	2.684133	0.381900	-0.739263
O	0.633230	-2.248062	-0.597573
N	-0.135703	-0.122569	-0.641666
C	-1.161479	0.782821	-0.221479
C	-2.445630	0.637522	-0.765397
C	-0.867158	1.806723	0.685507
C	0.573992	0.223699	-1.875260
C	-2.816314	-0.474108	-1.712780
C	0.503391	2.016415	1.266649
C	2.064866	-0.068579	-1.912993
C	-3.434368	1.536859	-0.378629
C	-1.888254	2.680437	1.050602
C	-0.000547	-1.346877	-0.082792
C	-3.161728	2.551205	0.524085
C	-3.528407	-1.632446	-1.016756
C	1.237886	3.177746	0.601957
C	4.078449	0.175400	-0.733958
C	-0.622056	-1.498615	1.299165
C	4.650787	0.578676	0.609057
C	4.127598	-0.247750	1.775059
H	0.121831	-0.272648	-2.739935
H	0.420057	1.292997	-2.016081
H	-1.944278	-0.855943	-2.243494
H	-3.480048	-0.066229	-2.478732
H	0.402715	2.223804	2.334740
H	1.101913	1.111594	1.182353
H	2.261023	-1.132790	-2.072714
H	2.457179	0.457332	-2.796023
H	-4.431098	1.437331	-0.792894
H	-1.677058	3.470787	1.761651
H	-3.943179	3.240497	0.817972
H	-3.843053	-2.379310	-1.747023
H	-4.419414	-1.291764	-0.487331
H	-2.886440	-2.136988	-0.294157
H	0.694905	4.115353	0.730174
H	1.365202	3.013482	-0.468353
H	2.229360	3.309409	1.038024
H	4.308505	-0.881845	-0.932434
H	4.554031	0.758597	-1.535222
H	-1.594495	-1.023635	1.391142
H	0.044195	-1.037183	2.030924
H	5.736515	0.470798	0.541748
H	4.461728	1.642112	0.783915
H	4.295167	-1.314393	1.611183
H	3.058729	-0.102455	1.936096
H	4.633101	0.023528	2.702925

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	1.777571
O2	C18	1.409534
O2	C11	1.401451
O3	C14	1.216062
N4	C5	1.431260
N4	C14	1.352604
N4	C8	1.464692
C5	C7	1.399151
C5	C6	1.402142
C6	C12	1.391402
C6	C9	1.506872
C7	C13	1.392590
C7	C10	1.503363
C8	C11	1.519722
C8	H23	1.089461
C8	H22	1.094748
C9	C16	1.527505
C9	H24	1.089909
C9	H25	1.092516
C10	H26	1.092687
C10	H27	1.088134
C10	C17	1.526430
C11	H29	1.100106
C11	H28	1.093862
C12	H30	1.083970
C12	C15	1.384963
C13	H31	1.083904
C13	C15	1.384073
C14	C19	1.522860
C15	H32	1.082663
C16	H35	1.090336
C16	H34	1.090985
C16	H33	1.090916
C17	H37	1.090301
C17	H38	1.091105
C17	H36	1.091043
C18	H39	1.100039
C18	C20	1.514560
C18	H40	1.099237
C19	H42	1.091916
C19	H41	1.086142
C20	H44	1.094173
C20	H43	1.093148
C20	C21	1.521929
C21	H47	1.090899
C21	H45	1.092091
C21	H46	1.090653

Solvation input


CPCM Dielectric	-0.02708395Eh
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	-1328.99557734	Eh
Nuclear Repulsion	1984.09674931	Eh
Electronic Energy	-3313.09232664	Eh
One Electron Energy	-5760.03915225	Eh
Two Electron Energy	2446.94682560	Eh
Potential Energy	-2653.23881439	Eh
Kinetic Energy	1324.24323705	Eh
Virial Ratio	2.00358872
Dispersion correction	-0.028043282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89141	-14.19403	-0.30263
y	17.51149	-15.16078	2.35071
z	-5.36573	4.88845	-0.47728
μ [Debye]			6.14528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99557734	Eh
Final Single Point Energy	-1329.02362062
CPCM Dielectric	-0.02708395	Eh
Nuclear Repulsion	1984.09674931	Eh
Dispersion correction	-0.028043282	Eh

Report data

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