oxpoconazole_CONF364_octanol

Title:	oxpoconazole_CONF364_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212037
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_CONF364_octanol
Cl	-5.403925	4.471391	1.141686
O	1.795986	1.309743	0.601774
O	0.539663	-2.621711	0.808676
N	1.936455	-0.925968	0.247705
N	2.439630	-3.153899	-0.311765
N	3.071650	-4.725057	-1.715243
C	1.129233	0.114787	0.944714
C	3.100317	-0.312702	-0.439006
C	2.562985	1.110558	-0.558572
C	-0.335444	0.177314	0.493040
C	1.208476	-0.040161	2.456249
C	4.348237	-0.323885	0.439920
C	3.400871	-0.854320	-1.828909
C	-0.590307	0.251907	-1.006113
C	1.560944	-2.206781	0.303800
C	-2.076710	0.110510	-1.350788
C	-2.931354	1.186352	-0.741282
C	3.623220	-3.650704	0.173496
C	2.145166	-3.854504	-1.437388
C	-2.920033	2.479908	-1.259765
C	-3.728124	0.934915	0.371653
C	3.994673	-4.615229	-0.713028
C	-3.674572	3.493603	-0.690291
C	-4.490480	1.935603	0.957901
C	-4.455413	3.210907	0.419979
H	3.363676	1.850603	-0.583486
H	1.967975	1.227081	-1.471500
H	-0.752727	1.064535	0.976968
H	-0.874232	-0.671250	0.912878
H	0.721016	0.807190	2.939696
H	2.243829	-0.075106	2.794973
H	0.705295	-0.943836	2.793091
H	5.152643	0.217321	-0.060202
H	4.711075	-1.331856	0.627643
H	4.173182	0.158453	1.401658
H	3.976438	-1.777879	-1.819872
H	2.494017	-1.004138	-2.415327
H	4.007793	-0.115977	-2.356628
H	-0.223653	1.198171	-1.411311
H	-0.052643	-0.541206	-1.532639
H	-2.430278	-0.870076	-1.022492
H	-2.183806	0.130820	-2.438112
H	4.062407	-3.315021	1.096829
H	1.253731	-3.664137	-2.014825
H	-2.314717	2.707140	-2.129571
H	-3.761514	-0.061581	0.795384
H	4.873475	-5.239388	-0.674151
H	-3.654503	4.489965	-1.111085
H	-5.103099	1.717176	1.822310

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	1.734750
O2	C7	1.410705
O2	C9	1.405121
O3	C15	1.212469
N4	C7	1.490168
N4	C8	1.483995
N4	C15	1.335903
N5	C15	1.431098
N5	C18	1.372290
N5	C19	1.358154
N6	C22	1.366919
N6	C19	1.301322
C7	C10	1.534014
C7	C11	1.521521
C8	C12	1.526414
C8	C9	1.526005
C8	C13	1.521681
C9	H27	1.095925
C9	H26	1.090593
C10	C14	1.522491
C10	H28	1.093377
C10	H29	1.089320
C11	H30	1.090570
C11	H31	1.089913
C11	H32	1.087788
C12	H33	1.090915
C12	H35	1.090062
C12	H34	1.087611
C13	H38	1.091784
C13	H37	1.090282
C13	H36	1.088265
C14	C16	1.532380
C14	H40	1.093316
C14	H39	1.092720
C16	C17	1.503113
C16	H41	1.092857
C16	H42	1.092774
C17	C20	1.393643
C17	C21	1.391649
C18	C22	1.361694
C18	H43	1.076156
C19	H44	1.079041
C20	C23	1.386076
C20	H45	1.083792
C21	C24	1.387894
C21	H46	1.083359
C22	H47	1.078600
C23	C25	1.386481
C23	H48	1.081761
C24	C25	1.384554
C24	H49	1.081765

Solvation input


CPCM Dielectric	-0.03200601Eh
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	-1513.52099619	Eh
Nuclear Repulsion	2385.83552556	Eh
Electronic Energy	-3899.35652174	Eh
One Electron Energy	-6808.42614783	Eh
Two Electron Energy	2909.06962608	Eh
Potential Energy	-3021.68624265	Eh
Kinetic Energy	1508.16524646	Eh
Virial Ratio	2.00355117
Dispersion correction	-0.029197318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.58831	-26.89942	1.68889
y	-9.85635	11.17003	1.31367
z	-5.60623	5.26464	-0.34159
μ [Debye]			5.50741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52099619	Eh
Final Single Point Energy	-1513.55019351
CPCM Dielectric	-0.03200601	Eh
Nuclear Repulsion	2385.83552556	Eh
Dispersion correction	-0.029197318	Eh

Report data

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