pretilachlor_CONF1486_octanol

Title:	pretilachlor_CONF1486_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366410
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_CONF1486_octanol
Cl	-1.772777	-3.109442	2.352904
O	2.552074	0.303526	-1.081403
O	0.737130	-1.688569	2.214687
N	0.159781	0.032668	0.874732
C	-0.876513	0.779090	0.231902
C	-1.233447	0.464310	-1.090492
C	-1.508312	1.808041	0.937655
C	1.480873	0.644978	1.037170
C	-0.574616	-0.684219	-1.811915
C	-1.169820	2.155174	2.363767
C	2.616562	-0.020377	0.285538
C	-2.230606	1.221788	-1.694037
C	-2.502716	2.540755	0.292095
C	-0.114417	-1.085010	1.590027
C	-2.857514	2.254915	-1.011940
C	-0.927654	-0.831078	-3.282920
C	-0.410136	3.472947	2.490216
C	3.427008	-0.469895	-1.871976
C	-1.576260	-1.509713	1.605559
C	3.258595	-0.107112	-3.332935
C	4.145096	-0.967155	-4.220507
H	1.403788	1.685085	0.721116
H	1.738827	0.659878	2.098201
H	-0.824848	-1.619518	-1.301321
H	0.505057	-0.585454	-1.713031
H	-2.101813	2.232344	2.929508
H	-0.595996	1.359625	2.839400
H	3.559184	0.339908	0.721513
H	2.595802	-1.106040	0.433130
H	-2.531530	1.009564	-2.711128
H	-3.008556	3.335594	0.828020
H	-3.633842	2.829734	-1.501063
H	-0.679327	0.062788	-3.857332
H	-1.986030	-1.045383	-3.437894
H	-0.366976	-1.661536	-3.712532
H	-0.194563	3.690819	3.536964
H	-0.989664	4.307512	2.093188
H	0.539465	3.445130	1.954902
H	4.470187	-0.305166	-1.563860
H	3.222097	-1.540953	-1.729190
H	-2.012773	-1.553574	0.610696
H	-2.157083	-0.794001	2.189047
H	2.212238	-0.238748	-3.623356
H	3.497899	0.949299	-3.480128
H	3.908164	-2.026722	-4.113881
H	5.201639	-0.839469	-3.978537
H	4.017757	-0.709465	-5.271299

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	1.776591
O2	C11	1.406272
O2	C18	1.410211
O3	C14	1.216395
N4	C8	1.465126
N4	C14	1.355004
N4	C5	1.429784
C5	C6	1.405423
C5	C7	1.398570
C6	C9	1.507856
C6	C12	1.390096
C7	C10	1.506278
C7	C13	1.393721
C8	H23	1.092039
C8	C11	1.515730
C8	H22	1.089796
C9	H24	1.094581
C9	C16	1.519888
C9	H25	1.088681
C10	H26	1.092991
C10	C17	1.526314
C10	H27	1.090137
C11	H28	1.099280
C11	H29	1.095846
C12	H30	1.081697
C12	C15	1.387668
C13	C15	1.381338
C13	H31	1.083909
C14	C19	1.522366
C15	H32	1.082748
C16	H35	1.090223
C16	H34	1.090919
C16	H33	1.091152
C17	H37	1.090863
C17	H38	1.090448
C17	H36	1.090698
C18	H40	1.099792
C18	H39	1.100133
C18	C20	1.514720
C19	H42	1.090897
C19	H41	1.087299
C20	H43	1.093863
C20	H44	1.093131
C20	C21	1.520967
C21	H47	1.089396
C21	H46	1.091392
C21	H45	1.090957

Solvation input


CPCM Dielectric	-0.02744194Eh
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	-1328.99961766	Eh
Nuclear Repulsion	1938.40908859	Eh
Electronic Energy	-3267.40870625	Eh
One Electron Energy	-5668.05436235	Eh
Two Electron Energy	2400.64565611	Eh
Potential Energy	-2653.24020566	Eh
Kinetic Energy	1324.24058799	Eh
Virial Ratio	2.00359378
Dispersion correction	-0.025616774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.59214	-17.85427	-0.26213
y	15.58484	-13.81996	1.76488
z	-23.07590	21.90104	-1.17486
μ [Debye]			5.43007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99961766	Eh
Final Single Point Energy	-1329.02523443
CPCM Dielectric	-0.02744194	Eh
Nuclear Repulsion	1938.40908859	Eh
Dispersion correction	-0.025616774	Eh

Report data

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