oxpoconazole_CONF244_octanol

Title:	oxpoconazole_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212117
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_CONF244_octanol
Cl	-5.562475	3.140907	1.746785
O	2.108901	1.319019	0.868205
O	3.724074	-2.422976	-0.943766
N	2.566869	-0.608944	-0.223189
N	1.603756	-2.755023	-0.200932
N	-0.236487	-3.897961	-0.592581
C	1.585233	0.018815	0.712266
C	3.635329	0.350786	-0.586665
C	2.919486	1.647764	-0.233311
C	0.150615	0.091415	0.178227
C	1.598031	-0.628357	2.090696
C	4.878174	0.172819	0.283871
C	3.984869	0.329487	-2.067276
C	-0.036569	0.643213	-1.228654
C	2.728340	-1.913070	-0.479347
C	-1.464149	0.445587	-1.748923
C	-2.503940	1.109755	-0.890773
C	1.599411	-3.801185	0.690118
C	0.484712	-2.881897	-0.964540
C	-2.677512	2.491802	-0.928237
C	-3.296566	0.373114	-0.015559
C	0.443658	-4.475145	0.446199
C	-3.611638	3.123986	-0.122717
C	-4.236745	0.986452	0.800181
C	-4.386264	2.361671	0.738418
H	3.612580	2.435881	0.062620
H	2.330499	2.017979	-1.079773
H	-0.399351	0.713440	0.889493
H	-0.308300	-0.895798	0.254099
H	1.061342	0.010759	2.792745
H	2.615720	-0.757693	2.460392
H	1.100448	-1.595656	2.097575
H	4.645102	0.268295	1.345381
H	5.610195	0.943234	0.036920
H	5.352602	-0.793421	0.123520
H	4.526728	1.243788	-2.316097
H	4.620444	-0.510455	-2.336992
H	3.088567	0.299990	-2.689098
H	0.203381	1.708804	-1.253766
H	0.648536	0.158283	-1.930285
H	-1.681760	-0.623383	-1.822052
H	-1.520343	0.840296	-2.766110
H	2.386591	-3.949876	1.410407
H	0.270232	-2.214100	-1.784768
H	-2.078284	3.092957	-1.602214
H	-3.186644	-0.703703	0.034124
H	0.064277	-5.342473	0.963288
H	-3.735589	4.197602	-0.170427
H	-4.843833	0.394246	1.471708

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	1.734210
O2	C7	1.410346
O2	C9	1.406577
O3	C15	1.211270
N4	C7	1.494245
N4	C8	1.481487
N4	C15	1.338818
N5	C15	1.432162
N5	C18	1.374207
N5	C19	1.360681
N6	C22	1.369234
N6	C19	1.300334
C7	C10	1.532513
C7	C11	1.522848
C8	C12	1.527799
C8	C9	1.522971
C8	C13	1.521460
C9	H27	1.095656
C9	H26	1.090451
C10	C14	1.522771
C10	H28	1.093287
C10	H29	1.091306
C11	H30	1.090586
C11	H31	1.090456
C11	H32	1.087798
C12	H34	1.091045
C12	H33	1.090982
C12	H35	1.088308
C13	H36	1.091544
C13	H38	1.091279
C13	H37	1.087292
C14	C16	1.532227
C14	H40	1.093989
C14	H39	1.092562
C16	C17	1.502899
C16	H41	1.093343
C16	H42	1.092530
C17	C20	1.393408
C17	C21	1.391724
C18	C22	1.359957
C18	H43	1.077301
C19	H44	1.079226
C20	C23	1.386041
C20	H45	1.083839
C21	C24	1.387643
C21	H46	1.083553
C22	H47	1.078688
C23	C25	1.386623
C23	H48	1.081800
C24	C25	1.384701
C24	H49	1.081764

Solvation input


CPCM Dielectric	-0.03054814Eh
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	-1513.51913878	Eh
Nuclear Repulsion	2421.20160585	Eh
Electronic Energy	-3934.72074463	Eh
One Electron Energy	-6879.02435302	Eh
Two Electron Energy	2944.30360840	Eh
Potential Energy	-3021.67651587	Eh
Kinetic Energy	1508.15737710	Eh
Virial Ratio	2.00355517
Dispersion correction	-0.030048944	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.60486	-29.28499	1.31988
y	-3.29086	4.86624	1.57539
z	-7.84096	7.75253	-0.08842
μ [Debye]			5.22878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51913878	Eh
Final Single Point Energy	-1513.54918772
CPCM Dielectric	-0.03054814	Eh
Nuclear Repulsion	2421.20160585	Eh
Dispersion correction	-0.030048944	Eh

Report data

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