oxpoconazole_CONF114_octanol

Title:	oxpoconazole_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212206
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_CONF114_octanol
Cl	-5.654681	4.025258	1.193584
O	1.127007	1.169046	0.523847
O	1.219990	-2.879706	1.349407
N	1.828082	-0.957353	0.303239
N	2.697756	-3.031185	-0.366774
N	3.264846	-4.229532	-2.123649
C	0.860217	-0.104784	1.053189
C	2.828992	-0.116570	-0.407810
C	2.501390	1.231375	0.244200
C	-0.598659	-0.462107	0.776675
C	1.137645	-0.111120	2.556033
C	4.276844	-0.487332	-0.116611
C	2.580189	-0.035129	-1.910054
C	-1.041760	-0.555609	-0.680628
C	1.855149	-2.277666	0.509841
C	-1.309752	0.764568	-1.414972
C	-2.387152	1.592193	-0.773175
C	3.728652	-3.844874	0.035479
C	2.447878	-3.324231	-1.671659
C	-3.731147	1.337719	-1.038820
C	-2.080617	2.614559	0.121921
C	4.077917	-4.553887	-1.071382
C	-4.740935	2.076057	-0.440336
C	-3.075717	3.364821	0.732107
C	-4.401806	3.088190	0.443598
H	3.095137	1.384559	1.154150
H	2.690892	2.070889	-0.424183
H	-1.211098	0.269334	1.312118
H	-0.805450	-1.414299	1.264785
H	0.516232	0.646806	3.035210
H	2.179901	0.116315	2.783632
H	0.901208	-1.069574	3.010103
H	4.439963	-0.689608	0.942866
H	4.915112	0.355332	-0.389567
H	4.624394	-1.343460	-0.691740
H	1.549433	0.234523	-2.140287
H	3.227012	0.729997	-2.342017
H	2.811994	-0.966506	-2.421926
H	-0.317537	-1.134859	-1.260572
H	-1.962566	-1.144561	-0.703451
H	-1.608722	0.519855	-2.437219
H	-0.396314	1.352563	-1.494506
H	4.124142	-3.823856	1.037208
H	1.636799	-2.869431	-2.218831
H	-4.002996	0.551533	-1.733705
H	-1.045704	2.833799	0.353424
H	4.871583	-5.278377	-1.165978
H	-5.777412	1.865640	-0.667862
H	-2.813853	4.156390	1.421425

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	1.735013
O2	C7	1.404999
O2	C9	1.403929
O3	C15	1.212745
N4	C7	1.491999
N4	C8	1.488062
N4	C15	1.336654
N5	C15	1.430465
N5	C18	1.373552
N5	C19	1.360529
N6	C22	1.368779
N6	C19	1.300501
C7	C11	1.528249
C7	C10	1.527239
C8	C9	1.532774
C8	C13	1.524884
C8	C12	1.522674
C9	H26	1.097274
C9	H27	1.089693
C10	C14	1.526045
C10	H28	1.093977
C10	H29	1.089809
C11	H30	1.090970
C11	H31	1.090791
C11	H32	1.086608
C12	H34	1.091775
C12	H33	1.090878
C12	H35	1.088356
C13	H37	1.091050
C13	H36	1.090035
C13	H38	1.087754
C14	C16	1.534258
C14	H39	1.093785
C14	H40	1.093284
C16	C17	1.502550
C16	H41	1.092820
C16	H42	1.089235
C17	C20	1.393430
C17	C21	1.392980
C18	C22	1.360083
C18	H43	1.077179
C19	H44	1.078930
C20	C23	1.386722
C20	H45	1.083908
C21	C24	1.387604
C21	H46	1.082915
C22	H47	1.078768
C23	C25	1.385915
C23	H48	1.081817
C24	C25	1.385018
C24	H49	1.081810

Solvation input


CPCM Dielectric	-0.02974992Eh
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	-1513.51917200	Eh
Nuclear Repulsion	2411.00080555	Eh
Electronic Energy	-3924.51997756	Eh
One Electron Energy	-6858.69634100	Eh
Two Electron Energy	2934.17636344	Eh
Potential Energy	-3021.67539848	Eh
Kinetic Energy	1508.15622647	Eh
Virial Ratio	2.00355596
Dispersion correction	-0.030450068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.78542	-26.10584	1.67957
y	-7.95172	9.43648	1.48476
z	-5.19904	5.21455	0.01550
μ [Debye]			5.69824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.519172	Eh
Final Single Point Energy	-1513.54962207
CPCM Dielectric	-0.02974992	Eh
Nuclear Repulsion	2411.00080555	Eh
Dispersion correction	-0.030450068	Eh

Report data

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