pretilachlor_CONF1378_octanol

Title:	pretilachlor_CONF1378_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366421
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_CONF1378_octanol
Cl	-0.924661	-2.999150	2.504252
O	2.488362	0.713243	-0.736384
O	0.449441	-2.458339	0.030516
N	-0.269073	-0.358173	-0.394865
C	-1.304541	0.607669	-0.181482
C	-2.528898	0.437683	-0.846766
C	-1.093060	1.691025	0.679510
C	0.496575	-0.279897	-1.641753
C	-2.804303	-0.703000	-1.791613
C	0.197551	1.925183	1.416434
C	2.005720	-0.360427	-1.504661
C	-3.538292	1.370068	-0.631120
C	-2.132270	2.600128	0.866026
C	-0.239613	-1.502634	0.330299
C	-3.344752	2.445634	0.219002
C	-2.770062	-0.266810	-3.254249
C	0.938723	3.155355	0.900710
C	3.642629	0.432935	0.023736
C	-1.142930	-1.511250	1.557778
C	4.911192	0.288860	-0.800443
C	6.118996	0.033299	0.087658
H	0.182482	-1.071160	-2.329497
H	0.233234	0.668438	-2.110245
H	-3.795618	-1.104926	-1.568511
H	-2.107222	-1.527883	-1.643373
H	-0.026339	2.064094	2.477415
H	0.844646	1.052558	1.351471
H	2.307102	-1.318799	-1.074989
H	2.410838	-0.331120	-2.525092
H	-4.492506	1.242472	-1.129179
H	-1.987021	3.435839	1.540702
H	-4.142985	3.157747	0.385685
H	-1.800530	0.149751	-3.529402
H	-3.525863	0.492384	-3.460333
H	-2.966459	-1.114521	-3.912308
H	1.881456	3.290075	1.433353
H	0.351646	4.063907	1.042682
H	1.164484	3.070718	-0.161913
H	3.753914	1.266524	0.723254
H	3.489336	-0.472755	0.628325
H	-2.192048	-1.452672	1.268576
H	-0.930720	-0.665300	2.210190
H	4.805958	-0.533464	-1.514326
H	5.065710	1.198208	-1.388276
H	5.998511	-0.880600	0.672715
H	6.281314	0.853726	0.789522
H	7.028655	-0.076124	-0.503407

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	1.776880
O2	C18	1.410208
O2	C11	1.405688
O3	C14	1.215746
N4	C14	1.355183
N4	C5	1.431984
N4	C8	1.465290
C5	C6	1.403762
C5	C7	1.399890
C6	C12	1.390943
C6	C9	1.506566
C7	C13	1.393275
C7	C10	1.504514
C8	H22	1.094415
C8	C11	1.517497
C8	H23	1.090033
C9	C16	1.526676
C9	H25	1.090105
C9	H24	1.092714
C10	H27	1.088314
C10	C17	1.525985
C10	H26	1.093208
C11	H28	1.092669
C11	H29	1.098298
C12	C15	1.384560
C12	H30	1.083913
C13	C15	1.382975
C13	H31	1.083835
C14	C19	1.524061
C15	H32	1.082619
C16	H33	1.090516
C16	H35	1.090975
C16	H34	1.090908
C17	H36	1.091148
C17	H37	1.091001
C17	H38	1.089633
C18	H39	1.093883
C18	C20	1.519632
C18	H40	1.099682
C19	H42	1.089177
C19	H41	1.089825
C20	C21	1.520798
C20	H43	1.094038
C20	H44	1.093772
C21	H45	1.091797
C21	H47	1.090326
C21	H46	1.091815

Solvation input


CPCM Dielectric	-0.02604283Eh
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	-1328.99593284	Eh
Nuclear Repulsion	1943.73482141	Eh
Electronic Energy	-3272.73075426	Eh
One Electron Energy	-5678.93593653	Eh
Two Electron Energy	2406.20518227	Eh
Potential Energy	-2653.23787749	Eh
Kinetic Energy	1324.24194465	Eh
Virial Ratio	2.00358997
Dispersion correction	-0.026321298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.20883	-18.84974	-0.64091
y	18.44035	-16.62301	1.81734
z	-15.28161	14.57407	-0.70754
μ [Debye]			5.21789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99593284	Eh
Final Single Point Energy	-1329.02225414
CPCM Dielectric	-0.02604283	Eh
Nuclear Repulsion	1943.73482141	Eh
Dispersion correction	-0.026321298	Eh

Report data

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