oxpoconazole_CONF282_octanol

Title:	oxpoconazole_CONF282_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212091
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_CONF282_octanol
Cl	-5.705947	2.700415	-2.330665
O	2.897513	1.405785	0.676023
O	2.717376	-2.649275	-1.154068
N	2.388475	-0.647480	-0.134218
N	1.646847	-2.656173	0.844540
N	-0.004922	-3.565044	1.981989
C	2.387145	0.167639	1.119807
C	2.946536	0.133104	-1.263448
C	2.725382	1.535691	-0.714314
C	1.006210	0.377300	1.748773
C	3.364175	-0.371425	2.155611
C	4.439150	-0.128351	-1.460849
C	2.172410	-0.055246	-2.559085
C	-0.102729	0.850625	0.819861
C	2.306475	-1.982017	-0.230680
C	-1.458753	0.881409	1.529461
C	-2.552246	1.331671	0.603953
C	2.198455	-3.673836	1.585602
C	0.311375	-2.657189	1.107318
C	-2.835585	2.684828	0.437060
C	-3.269057	0.412141	-0.157054
C	1.166599	-4.200762	2.296671
C	-3.801612	3.114877	-0.460184
C	-4.239150	0.821092	-1.060031
C	-4.496010	2.174864	-1.204927
H	3.459800	2.247548	-1.093451
H	1.728507	1.910964	-0.972434
H	1.146229	1.116031	2.543533
H	0.697584	-0.533251	2.264054
H	3.002081	-1.280509	2.631353
H	3.501747	0.369303	2.944174
H	4.338435	-0.576887	1.711336
H	4.640223	-1.160945	-1.736960
H	5.013774	0.105170	-0.563339
H	4.815329	0.506134	-2.264819
H	1.095979	0.012684	-2.395114
H	2.449160	0.738180	-3.255780
H	2.388658	-1.004145	-3.044168
H	0.115321	1.854316	0.448506
H	-0.175431	0.206818	-0.062193
H	-1.399532	1.549835	2.392237
H	-1.691500	-0.111860	1.924242
H	3.249990	-3.905122	1.555107
H	-0.373178	-1.991287	0.605880
H	-2.296539	3.423476	1.018620
H	-3.075410	-0.648308	-0.045601
H	1.204215	-5.001119	3.018761
H	-4.008800	4.170565	-0.573281
H	-4.786330	0.089954	-1.640020

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	1.734196
O2	C7	1.410824
O2	C9	1.406962
O3	C15	1.211081
N4	C7	1.495660
N4	C8	1.481858
N4	C15	1.340529
N5	C15	1.430277
N5	C18	1.374439
N5	C19	1.361080
N6	C22	1.369534
N6	C19	1.299728
C7	C10	1.531841
C7	C11	1.522520
C8	C12	1.528143
C8	C9	1.522402
C8	C13	1.520994
C9	H27	1.096000
C9	H26	1.090805
C10	C14	1.522058
C10	H28	1.094062
C10	H29	1.090811
C11	H31	1.090613
C11	H32	1.090311
C11	H30	1.088061
C12	H35	1.091077
C12	H34	1.090985
C12	H33	1.087620
C13	H37	1.091558
C13	H36	1.090965
C13	H38	1.087418
C14	C16	1.530778
C14	H40	1.094437
C14	H39	1.092175
C16	C17	1.501675
C16	H42	1.093895
C16	H41	1.093015
C17	C20	1.392540
C17	C21	1.392295
C18	C22	1.359411
C18	H43	1.077102
C19	H44	1.078647
C20	C23	1.386794
C20	H45	1.083690
C21	C24	1.386971
C21	H46	1.083731
C22	H47	1.078610
C23	C25	1.385805
C23	H48	1.081755
C24	C25	1.385522
C24	H49	1.081830

Solvation input


CPCM Dielectric	-0.02992839Eh
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	-1513.52016728	Eh
Nuclear Repulsion	2402.29550728	Eh
Electronic Energy	-3915.81567456	Eh
One Electron Energy	-6841.10037382	Eh
Two Electron Energy	2925.28469926	Eh
Potential Energy	-3021.67847806	Eh
Kinetic Energy	1508.15831078	Eh
Virial Ratio	2.00355523
Dispersion correction	-0.029289216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46219	-29.80530	1.65689
y	-1.64896	3.27209	1.62313
z	7.95074	-7.50293	0.44780
μ [Debye]			6.00443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52016728	Eh
Final Single Point Energy	-1513.54945649
CPCM Dielectric	-0.02992839	Eh
Nuclear Repulsion	2402.29550728	Eh
Dispersion correction	-0.029289216	Eh

Report data

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