oxpoconazole_CONF16_octanol

Title:	oxpoconazole_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212180
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_CONF16_octanol
Cl	-5.344537	-0.843934	1.037941
O	2.997238	1.621479	0.543598
O	2.654867	-2.150954	-1.715081
N	2.613650	-0.467402	-0.199363
N	0.668748	-1.695330	-0.739575
N	-1.398233	-2.123399	-1.365871
C	1.957261	0.676249	0.517025
C	4.081202	-0.248955	-0.267182
C	4.201455	0.915967	0.712240
C	0.796754	1.288181	-0.261722
C	1.561885	0.308094	1.950080
C	4.883956	-1.445665	0.218380
C	4.530985	0.206201	-1.655296
C	0.333269	2.632678	0.292606
C	2.061477	-1.451587	-0.919748
C	-0.990568	3.084450	-0.334767
C	-2.121342	2.145710	-0.017279
C	-0.013834	-2.062770	0.396219
C	-0.214881	-1.773657	-1.772929
C	-2.626235	1.269635	-0.972087
C	-2.649010	2.085390	1.271721
C	-1.285495	-2.314339	-0.015832
C	-3.618133	0.350810	-0.660684
C	-3.642297	1.178184	1.603080
C	-4.115843	0.312141	0.628980
H	4.328582	0.567334	1.745216
H	5.036249	1.574975	0.474120
H	-0.045190	0.597561	-0.240151
H	1.087580	1.408847	-1.309661
H	0.566834	-0.127718	1.998405
H	1.546846	1.205905	2.567902
H	2.259076	-0.394442	2.406160
H	4.903094	-2.257910	-0.504968
H	4.493181	-1.831768	1.161040
H	5.916767	-1.137472	0.391789
H	3.992025	1.099440	-1.975041
H	5.593504	0.453579	-1.626731
H	4.393496	-0.564809	-2.409012
H	0.201122	2.579798	1.376508
H	1.088216	3.399376	0.110032
H	-0.874230	3.171905	-1.418063
H	-1.225050	4.086213	0.033727
H	0.461682	-2.165320	1.355207
H	0.069029	-1.539185	-2.787267
H	-2.232953	1.289574	-1.981325
H	-2.280838	2.757144	2.038664
H	-2.120658	-2.631587	0.588465
H	-3.981204	-0.333075	-1.414974
H	-4.039300	1.147390	2.609041

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	1.735928
O2	C9	1.405819
O2	C7	1.405602
O3	C15	1.213994
N4	C7	1.500665
N4	C8	1.485270
N4	C15	1.338831
N5	C15	1.425330
N5	C18	1.375121
N5	C19	1.361894
N6	C22	1.368128
N6	C19	1.299360
C7	C11	1.531505
C7	C10	1.525675
C8	C13	1.528507
C8	C9	1.526686
C8	C12	1.520625
C9	H26	1.097609
C9	H27	1.089896
C10	C14	1.526358
C10	H29	1.094219
C10	H28	1.089170
C11	H31	1.089952
C11	H32	1.089789
C11	H30	1.087379
C12	H35	1.091674
C12	H34	1.091049
C12	H33	1.087815
C13	H37	1.091310
C13	H36	1.091142
C13	H38	1.086944
C14	C16	1.533049
C14	H39	1.093208
C14	H40	1.091377
C16	C17	1.503556
C16	H41	1.093029
C16	H42	1.092840
C17	C21	1.394128
C17	C20	1.390713
C18	C22	1.360219
C18	H43	1.075309
C19	H44	1.079103
C20	C23	1.387470
C20	H45	1.083342
C21	C24	1.385439
C21	H46	1.083977
C22	H47	1.078572
C23	C25	1.382911
C23	H48	1.080959
C24	C25	1.386776
C24	H49	1.081904

Solvation input


CPCM Dielectric	-0.02931193Eh
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	-1513.51985398	Eh
Nuclear Repulsion	2495.25268197	Eh
Electronic Energy	-4008.77253595	Eh
One Electron Energy	-7027.91223159	Eh
Two Electron Energy	3019.13969564	Eh
Potential Energy	-3021.67805339	Eh
Kinetic Energy	1508.15819941	Eh
Virial Ratio	2.00355510
Dispersion correction	-0.031869842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.93742	-32.62680	2.31062
y	12.69394	-10.75751	1.93643
z	1.71255	-0.06986	1.64269
μ [Debye]			8.72660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51985398	Eh
Final Single Point Energy	-1513.55172382
CPCM Dielectric	-0.02931193	Eh
Nuclear Repulsion	2495.25268197	Eh
Dispersion correction	-0.031869842	Eh

Report data

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