pretilachlor_CONF997_octanol

Title:	pretilachlor_CONF997_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366284
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_CONF997_octanol
Cl	-2.745073	-2.249861	1.491554
O	3.238074	-0.204137	-1.222912
O	0.677890	-2.437579	1.434299
N	-0.065994	-0.630167	0.305043
C	-1.008595	0.428279	0.132695
C	-1.993684	0.288000	-0.854760
C	-0.902843	1.597822	0.899832
C	1.013611	-0.738165	-0.668415
C	-2.120666	-0.936608	-1.723333
C	0.147121	1.795594	1.966232
C	2.280398	-0.032950	-0.210914
C	-2.881426	1.339484	-1.057832
C	-1.811815	2.625089	0.658159
C	-0.143372	-1.545416	1.296920
C	-2.792185	2.501148	-0.311026
C	-1.771053	-0.659752	-3.183828
C	-0.422260	2.204152	3.321800
C	4.502770	0.322450	-0.888420
C	-1.325557	-1.456469	2.243392
C	5.444565	0.162457	-2.063522
C	5.013947	0.932558	-3.303662
H	1.222305	-1.790328	-0.865128
H	0.673505	-0.293559	-1.603311
H	-3.151326	-1.295402	-1.669816
H	-1.501903	-1.750902	-1.348578
H	0.744715	0.894096	2.094986
H	0.845467	2.567095	1.628866
H	2.080818	1.033849	-0.040019
H	2.629921	-0.456209	0.740551
H	-3.654364	1.242581	-1.811543
H	-1.745659	3.541393	1.231886
H	-3.488500	3.311943	-0.483826
H	-1.866484	-1.569237	-3.778588
H	-0.747636	-0.298735	-3.295346
H	-2.433037	0.088872	-3.621140
H	-0.935787	3.164854	3.283269
H	0.380546	2.295972	4.054397
H	-1.130204	1.465148	3.700384
H	4.417696	1.386054	-0.620216
H	4.908332	-0.194971	-0.007600
H	-1.614634	-0.441824	2.502242
H	-1.087043	-2.001720	3.153349
H	6.429736	0.507850	-1.739103
H	5.556515	-0.900180	-2.297914
H	5.741493	0.816115	-4.108195
H	4.926104	2.001086	-3.094728
H	4.051312	0.589834	-3.684636

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	1.791579
O2	C18	1.410190
O2	C11	1.403776
O3	C14	1.220368
N4	C14	1.351846
N4	C8	1.457680
N4	C5	1.427763
C5	C6	1.401837
C5	C7	1.402681
C6	C12	1.391022
C6	C9	1.506721
C7	C13	1.392808
C7	C10	1.509552
C8	C11	1.520324
C8	H23	1.089668
C8	H22	1.090549
C9	H24	1.092638
C9	C16	1.527064
C9	H25	1.089212
C10	H26	1.089218
C10	H27	1.093945
C10	C17	1.526001
C11	H29	1.098454
C11	H28	1.098680
C12	C15	1.383888
C12	H30	1.083930
C13	H31	1.083122
C13	C15	1.384127
C14	C19	1.516998
C15	H32	1.082637
C16	H33	1.090876
C16	H34	1.090941
C16	H35	1.090827
C17	H36	1.090020
C17	H38	1.091163
C17	H37	1.090700
C18	H39	1.100193
C18	C20	1.514411
C18	H40	1.099113
C19	H42	1.087294
C19	H41	1.086312
C20	H44	1.093924
C20	C21	1.521984
C20	H43	1.093209
C21	H45	1.090942
C21	H46	1.092301
C21	H47	1.090535

Solvation input


CPCM Dielectric	-0.02695686Eh
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	-1328.99792910	Eh
Nuclear Repulsion	1933.03029286	Eh
Electronic Energy	-3262.02822196	Eh
One Electron Energy	-5657.21901961	Eh
Two Electron Energy	2395.19079764	Eh
Potential Energy	-2653.23731484	Eh
Kinetic Energy	1324.23938574	Eh
Virial Ratio	2.00359342
Dispersion correction	-0.025441774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63643	-23.68866	-0.05223
y	16.83034	-14.51848	2.31186
z	-13.23319	13.37753	0.14434
μ [Debye]			5.88921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9979291	Eh
Final Single Point Energy	-1329.02337087
CPCM Dielectric	-0.02695686	Eh
Nuclear Repulsion	1933.03029286	Eh
Dispersion correction	-0.025441774	Eh

Report data

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