oxpoconazole_CONF67_octanol

Title:	oxpoconazole_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211979
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_CONF67_octanol
Cl	-3.597106	2.752354	-3.370159
O	1.836924	1.274251	0.433029
O	2.211328	-2.857384	-1.108312
N	1.644852	-0.882346	-0.149284
N	1.684143	-2.875690	1.099539
N	2.189586	-4.171529	2.803543
C	1.465640	0.047464	1.009801
C	1.711696	-0.113273	-1.417506
C	1.363620	1.280271	-0.889753
C	-0.006250	0.076240	1.447152
C	2.414201	-0.188382	2.170276
C	3.124035	-0.104531	-1.998258
C	0.682210	-0.567875	-2.440711
C	-0.389329	1.287392	2.293607
C	1.870694	-2.198413	-0.148770
C	-1.902475	1.541430	2.282443
C	-2.398340	1.863194	0.900023
C	0.493206	-3.212488	1.695598
C	2.668570	-3.502156	1.795304
C	-2.083318	3.083607	0.304324
C	-3.109337	0.933665	0.146688
C	0.833185	-4.004994	2.748981
C	-2.450960	3.367891	-1.001387
C	-3.484026	1.196846	-1.164053
C	-3.145389	2.414032	-1.729647
H	1.868864	2.071891	-1.442188
H	0.283876	1.474839	-0.934609
H	-0.226670	-0.831034	2.009061
H	-0.636053	0.031389	0.555552
H	2.098976	-1.007006	2.812562
H	2.434423	0.708585	2.790600
H	3.432159	-0.373876	1.826914
H	3.844567	0.287759	-1.279077
H	3.149754	0.538233	-2.879549
H	3.450585	-1.095132	-2.305077
H	0.932146	-1.527627	-2.888079
H	-0.311875	-0.641949	-1.996694
H	0.627606	0.166658	-3.246552
H	-0.062973	1.145578	3.326702
H	0.115162	2.185703	1.931923
H	-2.122890	2.369867	2.959923
H	-2.430667	0.668712	2.674028
H	-0.461339	-2.903530	1.305485
H	3.709224	-3.407872	1.525032
H	-1.535486	3.832018	0.865209
H	-3.373133	-0.023205	0.581516
H	0.169716	-4.472228	3.460023
H	-2.195103	4.321591	-1.443528
H	-4.029853	0.455589	-1.732371

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	1.734875
O2	C7	1.405533
O2	C9	1.404922
O3	C15	1.212846
N4	C7	1.496710
N4	C8	1.484698
N4	C15	1.335304
N5	C15	1.432404
N5	C18	1.373699
N5	C19	1.358545
N6	C22	1.367675
N6	C19	1.301550
C7	C10	1.535762
C7	C11	1.517265
C8	C9	1.530243
C8	C12	1.527105
C8	C13	1.521004
C9	H27	1.098051
C9	H26	1.089550
C10	C14	1.526475
C10	H29	1.092526
C10	H28	1.089712
C11	H31	1.090761
C11	H32	1.090204
C11	H30	1.087218
C12	H34	1.091092
C12	H33	1.090999
C12	H35	1.087227
C13	H38	1.091742
C13	H37	1.091258
C13	H36	1.087994
C14	C16	1.534363
C14	H39	1.092659
C14	H40	1.091920
C16	C17	1.503496
C16	H42	1.092686
C16	H41	1.092643
C17	C20	1.394096
C17	C21	1.391781
C18	C22	1.361348
C18	H43	1.076475
C19	H44	1.079304
C20	C23	1.385951
C20	H45	1.083896
C21	C24	1.388416
C21	H46	1.083635
C22	H47	1.078925
C23	C25	1.386521
C23	H48	1.081894
C24	C25	1.384237
C24	H49	1.081838

Solvation input


CPCM Dielectric	-0.03080075Eh
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	-1513.52041928	Eh
Nuclear Repulsion	2468.47173485	Eh
Electronic Energy	-3981.99215413	Eh
One Electron Energy	-6973.22376604	Eh
Two Electron Energy	2991.23161191	Eh
Potential Energy	-3021.67621560	Eh
Kinetic Energy	1508.15579632	Eh
Virial Ratio	2.00355707
Dispersion correction	-0.030931863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.39072	-14.29037	-0.89965
y	-0.24451	2.40044	2.15593
z	12.31369	-11.92825	0.38544
μ [Debye]			6.01819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52041928	Eh
Final Single Point Energy	-1513.55135115
CPCM Dielectric	-0.03080075	Eh
Nuclear Repulsion	2468.47173485	Eh
Dispersion correction	-0.030931863	Eh

Report data

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