pretilachlor_CONF1489_octanol

Title:	pretilachlor_CONF1489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366409
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_CONF1489_octanol
Cl	-0.246280	-2.155562	2.599579
O	2.553073	-0.065957	-0.820871
O	0.587440	-2.538864	-0.316592
N	-0.363557	-0.539770	-0.785013
C	-1.294982	0.496297	-0.471281
C	-2.484077	0.565153	-1.210239
C	-0.999880	1.430834	0.529895
C	0.468020	-0.339867	-1.969131
C	-2.874213	-0.477525	-2.224714
C	0.241026	1.358247	1.383374
C	1.682189	0.532989	-1.742283
C	-3.369504	1.604029	-0.945996
C	-1.927838	2.441249	0.776425
C	-0.229521	-1.672468	-0.058344
C	-3.096186	2.536534	0.041756
C	-3.796523	-1.536114	-1.627723
C	1.042488	2.655596	1.412953
C	3.716636	0.695914	-0.590340
C	-1.185476	-1.870793	1.106417
C	4.542565	0.048465	0.500786
C	5.819581	0.832280	0.763293
H	0.765730	-1.310386	-2.362801
H	-0.137065	0.144747	-2.735872
H	-2.003664	-0.971209	-2.653735
H	-3.387128	0.013573	-3.054457
H	-0.056228	1.102471	2.404305
H	0.893101	0.552429	1.054332
H	2.171368	0.672851	-2.717127
H	1.373387	1.531285	-1.402259
H	-4.290395	1.673101	-1.513468
H	-1.731745	3.164023	1.559154
H	-3.799428	3.334304	0.244914
H	-4.712354	-1.092933	-1.236755
H	-3.313623	-2.074567	-0.811648
H	-4.078373	-2.269084	-2.384553
H	1.345672	2.962710	0.411352
H	1.946456	2.524899	2.009233
H	0.480261	3.478642	1.854712
H	4.309635	0.773591	-1.513635
H	3.453714	1.722648	-0.298767
H	-1.773639	-2.767740	0.914930
H	-1.865158	-1.047701	1.297131
H	3.949970	-0.013611	1.417858
H	4.788893	-0.976906	0.212382
H	6.413446	0.366899	1.550099
H	5.603776	1.854872	1.078399
H	6.445635	0.888267	-0.129224

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	1.786817
O2	C18	1.409777
O2	C11	1.402204
O3	C14	1.218507
N4	C14	1.352412
N4	C5	1.428081
N4	C8	1.460691
C5	C7	1.400999
C5	C6	1.401694
C6	C9	1.506168
C6	C12	1.390348
C7	C13	1.393851
C7	C10	1.507827
C8	C11	1.512463
C8	H22	1.088813
C8	H23	1.090353
C9	H25	1.092123
C9	C16	1.525669
C9	H24	1.088870
C10	H26	1.093655
C10	C17	1.525231
C10	H27	1.087572
C11	H28	1.099626
C11	H29	1.098895
C12	H30	1.083898
C12	C15	1.385613
C13	H31	1.083291
C13	C15	1.383421
C14	C19	1.519819
C15	H32	1.082709
C16	H34	1.090460
C16	H33	1.089960
C16	H35	1.090631
C17	H37	1.090775
C17	H38	1.090255
C17	H36	1.090616
C18	H40	1.099239
C18	H39	1.100071
C18	C20	1.513904
C19	H42	1.084352
C19	H41	1.089549
C20	H44	1.093270
C20	H43	1.093638
C20	C21	1.521199
C21	H46	1.091585
C21	H47	1.091634
C21	H45	1.090100

Solvation input


CPCM Dielectric	-0.03310056Eh
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	-1328.99873322	Eh
Nuclear Repulsion	1973.40878087	Eh
Electronic Energy	-3302.40751408	Eh
One Electron Energy	-5738.58347174	Eh
Two Electron Energy	2436.17595766	Eh
Potential Energy	-2653.26059929	Eh
Kinetic Energy	1324.26186607	Eh
Virial Ratio	2.00357699
Dispersion correction	-0.027241067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.05611	-13.39811	-1.34200
y	16.17857	-13.81457	2.36400
z	-10.20300	9.07475	-1.12825
μ [Debye]			7.48102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99873322	Eh
Final Single Point Energy	-1329.02597428
CPCM Dielectric	-0.03310056	Eh
Nuclear Repulsion	1973.40878087	Eh
Dispersion correction	-0.027241067	Eh

Report data

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