oxpoconazole_CONF387_octanol

Title:	oxpoconazole_CONF387_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212018
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF387_octanol
Cl	-5.984749	2.304660	-1.992032
O	2.905811	1.570912	0.124310
O	1.564211	-1.712044	2.248987
N	2.286296	-0.590806	0.415131
N	1.795002	-2.888421	0.319995
N	0.855253	-4.655038	-0.592837
C	2.481072	0.693964	1.143726
C	2.640912	-0.442804	-1.018071
C	2.509077	1.074012	-1.128939
C	1.198823	1.217089	1.802940
C	3.608405	0.603939	2.161459
C	4.081513	-0.867552	-1.287933
C	1.682554	-1.100028	-2.000728
C	-0.027667	1.334343	0.907797
C	1.878400	-1.675657	1.078635
C	-1.277946	1.693860	1.713848
C	-2.479777	1.853943	0.827882
C	2.813445	-3.764388	0.037358
C	0.637237	-3.486864	-0.061314
C	-3.247672	0.752338	0.458088
C	-2.823335	3.098017	0.305621
C	2.207984	-4.843097	-0.532209
C	-4.324967	0.879959	-0.405917
C	-3.897468	3.247653	-0.559212
C	-4.640219	2.131893	-0.909731
H	3.165892	1.486246	-1.896146
H	1.480212	1.359021	-1.376725
H	1.444350	2.204884	2.204709
H	0.963054	0.594344	2.665702
H	3.341132	-0.023070	3.008760
H	3.832737	1.599634	2.546290
H	4.516082	0.203960	1.708466
H	4.227880	-1.935214	-1.137027
H	4.789933	-0.333747	-0.653871
H	4.338683	-0.652392	-2.326091
H	0.639762	-0.946592	-1.720727
H	1.824895	-0.634409	-2.977912
H	1.863914	-2.164559	-2.134911
H	0.126927	2.099934	0.143550
H	-0.213223	0.396174	0.375915
H	-1.100017	2.619500	2.267450
H	-1.463389	0.915154	2.458422
H	3.840312	-3.566371	0.292834
H	-0.323368	-3.010354	0.061512
H	-3.007557	-0.228571	0.851518
H	-2.245379	3.973515	0.577164
H	2.676831	-5.745636	-0.892000
H	-4.910013	0.011895	-0.678700
H	-4.148930	4.223959	-0.951482

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	C25	1.734643
O2	C7	1.410195
O2	C9	1.405326
O3	C15	1.212338
N4	C7	1.489773
N4	C8	1.483821
N4	C15	1.335484
N5	C15	1.432929
N5	C18	1.372745
N5	C19	1.357921
N6	C22	1.367086
N6	C19	1.301798
C7	C10	1.533749
C7	C11	1.521435
C8	C9	1.526566
C8	C12	1.525964
C8	C13	1.521844
C9	H27	1.095989
C9	H26	1.090848
C10	C14	1.522927
C10	H28	1.094276
C10	H29	1.089842
C11	H31	1.090792
C11	H32	1.090442
C11	H30	1.087425
C12	H35	1.090964
C12	H34	1.090340
C12	H33	1.088163
C13	H37	1.091765
C13	H36	1.090577
C13	H38	1.088174
C14	C16	1.530414
C14	H40	1.094299
C14	H39	1.092750
C16	C17	1.501652
C16	H42	1.093235
C16	H41	1.093135
C17	C20	1.392819
C17	C21	1.392303
C18	C22	1.361838
C18	H43	1.076538
C19	H44	1.079310
C20	C23	1.386851
C20	H45	1.083801
C21	C24	1.387115
C21	H46	1.083635
C22	H47	1.078816
C23	C25	1.385839
C23	H48	1.081769
C24	C25	1.385447
C24	H49	1.081796

Solvation input


CPCM Dielectric	-0.03175094Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1513.52170995	Eh
Nuclear Repulsion	2387.53749799	Eh
Electronic Energy	-3901.05920794	Eh
One Electron Energy	-6811.68556236	Eh
Two Electron Energy	2910.62635443	Eh
Potential Energy	-3021.67945218	Eh
Kinetic Energy	1508.15774223	Eh
Virial Ratio	2.00355664
Dispersion correction	-0.028630533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.74989	-30.73156	2.01833
y	-0.65734	2.25058	1.59324
z	4.84769	-5.39745	-0.54977
μ [Debye]			6.68369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52170995	Eh
Final Single Point Energy	-1513.55034048
CPCM Dielectric	-0.03175094	Eh
Nuclear Repulsion	2387.53749799	Eh
Dispersion correction	-0.028630533	Eh

Report data

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