oxpoconazole_CONF141_octanol

Title:	oxpoconazole_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212195
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_CONF141_octanol
Cl	-5.947123	1.643489	-1.957929
O	2.929637	1.676407	0.055513
O	1.839021	-1.591452	2.322983
N	2.347643	-0.467275	0.419651
N	1.576303	-2.684624	0.351701
N	1.502811	-4.810945	-0.208032
C	2.582070	0.827626	1.120781
C	2.835773	-0.401372	-0.983794
C	3.631178	0.904301	-0.884635
C	1.323619	1.387897	1.779477
C	3.734703	0.744354	2.118726
C	3.762785	-1.543005	-1.375785
C	1.714396	-0.236825	-2.005011
C	0.090592	1.436121	0.889868
C	1.939952	-1.532330	1.115848
C	-1.126511	1.998750	1.626703
C	-2.357657	1.937084	0.768511
C	0.450574	-2.843982	-0.419987
C	2.155145	-3.909050	0.465766
C	-3.112497	0.767811	0.702858
C	-2.741883	3.012835	-0.027231
C	0.432485	-4.161319	-0.759374
C	-4.216242	0.665353	-0.129389
C	-3.844668	2.931717	-0.865828
C	-4.570776	1.753422	-0.910699
H	4.664726	0.714710	-0.567295
H	3.665604	1.441034	-1.832741
H	1.571823	2.397531	2.121576
H	1.107412	0.812579	2.680807
H	3.962021	1.747039	2.483491
H	4.640959	0.339731	1.665585
H	3.488663	0.125359	2.977185
H	4.330665	-1.244438	-2.259195
H	3.229652	-2.454055	-1.641822
H	4.482071	-1.772700	-0.588618
H	1.109162	-1.134604	-2.107694
H	1.057214	0.596832	-1.759005
H	2.150844	-0.037505	-2.984947
H	0.282450	2.043044	0.001856
H	-0.157367	0.433157	0.531517
H	-0.929273	3.030202	1.929504
H	-1.289724	1.428552	2.545398
H	-0.239687	-2.042745	-0.620699
H	3.058757	-4.063699	1.034949
H	-2.839023	-0.084583	1.313887
H	-2.175012	3.935785	0.004589
H	-0.301123	-4.674507	-1.361111
H	-4.790373	-0.250829	-0.164263
H	-4.138136	3.774650	-1.477595

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	1.732947
O2	C7	1.405713
O2	C9	1.404345
O3	C15	1.212789
N4	C7	1.491076
N4	C8	1.487371
N4	C15	1.336130
N5	C15	1.429665
N5	C18	1.374104
N5	C19	1.359150
N6	C22	1.368061
N6	C19	1.301137
C7	C10	1.526919
C7	C11	1.526889
C8	C9	1.532085
C8	C13	1.525597
C8	C12	1.521951
C9	H26	1.097666
C9	H27	1.090033
C10	C14	1.521212
C10	H28	1.094531
C10	H29	1.090932
C11	H31	1.091035
C11	H30	1.090919
C11	H32	1.086574
C12	H33	1.091807
C12	H35	1.090763
C12	H34	1.088586
C13	H38	1.091096
C13	H37	1.089675
C13	H36	1.087593
C14	C16	1.529973
C14	H40	1.093543
C14	H39	1.092580
C16	C17	1.502004
C16	H42	1.093510
C16	H41	1.092925
C17	C20	1.393303
C17	C21	1.392148
C18	C22	1.360473
C18	H43	1.076441
C19	H44	1.079074
C20	C23	1.386141
C20	H45	1.083845
C21	C24	1.387790
C21	H46	1.083601
C22	H47	1.078717
C23	C25	1.385653
C23	H48	1.081773
C24	C25	1.384783
C24	H49	1.082090

Solvation input


CPCM Dielectric	-0.03030562Eh
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	-1513.52285493	Eh
Nuclear Repulsion	2400.16847010	Eh
Electronic Energy	-3913.69132503	Eh
One Electron Energy	-6837.02892943	Eh
Two Electron Energy	2923.33760440	Eh
Potential Energy	-3021.68749785	Eh
Kinetic Energy	1508.16464292	Eh
Virial Ratio	2.00355280
Dispersion correction	-0.028836981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.43059	-30.74069	1.68989
y	2.61030	-0.68440	1.92590
z	4.16666	-4.91315	-0.74649
μ [Debye]			6.78335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52285493	Eh
Final Single Point Energy	-1513.55169191
CPCM Dielectric	-0.03030562	Eh
Nuclear Repulsion	2400.1684701	Eh
Dispersion correction	-0.028836981	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License