pretilachlor_CONF21_octanol

Title:	pretilachlor_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366377
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_CONF21_octanol
Cl	-2.209325	-1.558279	2.789883
O	2.186010	0.448297	-1.143154
O	-0.085070	-3.494538	1.024037
N	0.133464	-1.340300	0.349422
C	-0.462662	-0.051447	0.184542
C	-1.200028	0.225548	-0.974878
C	-0.301995	0.908411	1.191533
C	1.570069	-1.501561	0.132208
C	-1.400511	-0.775967	-2.084334
C	0.512553	0.676085	2.436320
C	2.103996	-0.953127	-1.172236
C	-1.801173	1.476062	-1.091759
C	-0.911620	2.148679	1.027262
C	-0.574802	-2.395493	0.816926
C	-1.662829	2.431553	-0.100153
C	-0.920814	-0.272656	-3.441972
C	1.823185	1.460262	2.422573
C	2.857367	0.986432	-2.260449
C	-2.048203	-2.180850	1.116915
C	2.936182	2.492754	-2.130744
C	1.580504	3.180958	-2.090853
H	2.129325	-1.067994	0.966224
H	1.780967	-2.568562	0.140060
H	-2.465971	-1.016099	-2.152172
H	-0.896952	-1.714278	-1.855122
H	-0.076584	0.988558	3.301719
H	0.718047	-0.383484	2.584172
H	3.104574	-1.388948	-1.306775
H	1.496376	-1.304690	-2.017077
H	-2.394100	1.701850	-1.970075
H	-0.806249	2.896588	1.804831
H	-2.142859	3.396286	-0.205571
H	-1.470625	0.609999	-3.770230
H	-1.057522	-1.042426	-4.202774
H	0.138077	-0.012458	-3.420631
H	2.442324	1.199876	1.563349
H	2.402177	1.258179	3.325436
H	1.643221	2.535829	2.382295
H	3.870660	0.565027	-2.334176
H	2.336554	0.716293	-3.191106
H	-2.552385	-3.143309	1.076295
H	-2.557640	-1.485857	0.456521
H	3.514605	2.751111	-1.238725
H	3.512897	2.859906	-2.983891
H	0.974059	2.918781	-2.960692
H	1.695231	4.265925	-2.088753
H	1.013411	2.915574	-1.198465

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	1.792310
O2	C18	1.410198
O2	C11	1.404123
O3	C14	1.220915
N4	C14	1.354117
N4	C5	1.429578
N4	C8	1.461855
C5	C7	1.400419
C5	C6	1.401674
C6	C12	1.392416
C6	C9	1.508018
C7	C13	1.391723
C7	C10	1.505642
C8	H22	1.093769
C8	H23	1.087672
C8	C11	1.512426
C9	C16	1.525324
C9	H24	1.094290
C9	H25	1.089283
C10	H27	1.089392
C10	C17	1.527376
C10	H26	1.092537
C11	H29	1.098433
C11	H28	1.099635
C12	C15	1.383974
C12	H30	1.083504
C13	C15	1.383979
C13	H31	1.084013
C14	C19	1.518873
C15	H32	1.082706
C16	H35	1.090600
C16	H33	1.090470
C16	H34	1.090896
C17	H37	1.091435
C17	H36	1.090596
C17	H38	1.091262
C18	C20	1.513949
C18	H40	1.100156
C18	H39	1.099900
C19	H42	1.085662
C19	H41	1.087280
C20	H43	1.094084
C20	H44	1.093280
C20	C21	1.520881
C21	H46	1.091018
C21	H45	1.092306
C21	H47	1.090128

Solvation input


CPCM Dielectric	-0.02686989Eh
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	-1328.99535461	Eh
Nuclear Repulsion	2032.38674369	Eh
Electronic Energy	-3361.38209830	Eh
One Electron Energy	-5856.62859164	Eh
Two Electron Energy	2495.24649335	Eh
Potential Energy	-2653.24130132	Eh
Kinetic Energy	1324.24594671	Eh
Virial Ratio	2.00358650
Dispersion correction	-0.030374546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.42291	-18.15969	0.26323
y	18.34857	-17.02540	1.32317
z	-22.59848	20.77014	-1.82833
μ [Debye]			5.77546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99535461	Eh
Final Single Point Energy	-1329.02572915
CPCM Dielectric	-0.02686989	Eh
Nuclear Repulsion	2032.38674369	Eh
Dispersion correction	-0.030374546	Eh

Report data

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