oxpoconazole_CONF187_octanol

Title:	oxpoconazole_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212158
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_CONF187_octanol
Cl	-5.022469	1.152942	-2.362456
O	1.972252	1.520714	-0.578148
O	2.031097	-1.313237	2.437592
N	1.938578	-0.563641	0.295717
N	1.789284	-2.850798	0.786432
N	0.804402	-4.709475	0.141217
C	1.884415	0.880725	0.672883
C	2.163493	-0.708968	-1.166281
C	2.709285	0.691606	-1.438525
C	0.522601	1.215845	1.276323
C	3.060345	1.308969	1.546421
C	3.202377	-1.750103	-1.555326
C	0.862327	-0.911685	-1.937658
C	0.266518	2.705144	1.474084
C	1.935028	-1.505213	1.243633
C	-1.179362	2.987071	1.899346
C	-2.178784	2.552017	0.863566
C	2.683558	-3.864835	1.024451
C	0.667271	-3.422148	0.272515
C	-2.316508	3.260878	-0.328374
C	-2.948887	1.405690	1.035221
C	2.062906	-4.996940	0.595825
C	-3.186697	2.841549	-1.322191
C	-3.826136	0.967916	0.052709
C	-3.934676	1.691225	-1.122635
H	3.787076	0.741672	-1.233415
H	2.545221	1.011032	-2.467826
H	0.417903	0.703859	2.234921
H	-0.239402	0.798802	0.612574
H	4.008532	0.931699	1.159775
H	2.959145	0.972322	2.574272
H	3.118938	2.397972	1.556190
H	2.813366	-2.766493	-1.563822
H	4.078797	-1.715042	-0.906949
H	3.540148	-1.535775	-2.571224
H	0.117014	-0.156505	-1.686627
H	1.057775	-0.841761	-3.008765
H	0.425607	-1.892085	-1.760387
H	0.933076	3.107093	2.241139
H	0.479436	3.255806	0.554599
H	-1.284943	4.058477	2.086893
H	-1.387231	2.484203	2.847379
H	3.661392	-3.687245	1.439615
H	-0.222655	-2.851906	0.058193
H	-1.733841	4.160072	-0.491429
H	-2.863852	0.833671	1.951479
H	2.455130	-6.001842	0.589424
H	-3.278643	3.406580	-2.240195
H	-4.412457	0.071867	0.206418

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	1.734992
O2	C7	1.407970
O2	C9	1.403883
O3	C15	1.213104
N4	C7	1.493781
N4	C8	1.486319
N4	C15	1.336082
N5	C15	1.428591
N5	C18	1.372826
N5	C19	1.359950
N6	C22	1.368626
N6	C19	1.301251
C7	C10	1.526756
C7	C11	1.526196
C8	C9	1.527617
C8	C13	1.526155
C8	C12	1.521380
C9	H26	1.098276
C9	H27	1.090142
C10	C14	1.524040
C10	H29	1.093223
C10	H28	1.091788
C11	H30	1.091277
C11	H32	1.090622
C11	H31	1.086301
C12	H35	1.091822
C12	H34	1.090749
C12	H33	1.088325
C13	H37	1.091036
C13	H36	1.090323
C13	H38	1.087811
C14	C16	1.533264
C14	H39	1.092811
C14	H40	1.092710
C16	C17	1.503648
C16	H42	1.093093
C16	H41	1.092809
C17	C20	1.393619
C17	C21	1.391614
C18	C22	1.360364
C18	H43	1.077060
C19	H44	1.078461
C20	C23	1.385907
C20	H45	1.083807
C21	C24	1.387999
C21	H46	1.083497
C22	H47	1.078753
C23	C25	1.386557
C23	H48	1.081871
C24	C25	1.384338
C24	H49	1.081805

Solvation input


CPCM Dielectric	-0.03087359Eh
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	-1513.52186423	Eh
Nuclear Repulsion	2424.28064585	Eh
Electronic Energy	-3937.80251008	Eh
One Electron Energy	-6885.61041452	Eh
Two Electron Energy	2947.80790444	Eh
Potential Energy	-3021.67641725	Eh
Kinetic Energy	1508.15455301	Eh
Virial Ratio	2.00355886
Dispersion correction	-0.028826620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.50232	-24.68697	1.81535
y	5.30587	-3.57002	1.73586
z	5.11206	-5.80170	-0.68964
μ [Debye]			6.62054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52186423	Eh
Final Single Point Energy	-1513.55069085
CPCM Dielectric	-0.03087359	Eh
Nuclear Repulsion	2424.28064585	Eh
Dispersion correction	-0.028826620	Eh

Report data

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