oxpoconazole_CONF180_octanol

Title:	oxpoconazole_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212164
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_CONF180_octanol
Cl	-4.965532	1.279227	-2.435809
O	1.817591	1.482142	-0.616435
O	2.175893	-1.290384	2.430519
N	1.889621	-0.588220	0.290356
N	1.868747	-2.869666	0.830329
N	0.923863	-4.778056	0.278317
C	1.828714	0.860995	0.647381
C	1.993161	-0.753053	-1.183290
C	2.498897	0.648523	-1.517037
C	0.504342	1.178536	1.336738
C	3.050047	1.331793	1.432073
C	3.005393	-1.788639	-1.648897
C	0.633191	-0.977467	-1.839084
C	0.244548	2.665410	1.551110
C	1.995291	-1.510351	1.251267
C	-1.205206	2.940313	1.968107
C	-2.189692	2.549577	0.900741
C	2.823716	-3.839360	1.008266
C	0.738883	-3.496339	0.407091
C	-2.297164	3.299942	-0.268762
C	-2.971992	1.404577	1.016648
C	2.224974	-5.003219	0.637261
C	-3.147018	2.920893	-1.295521
C	-3.829186	1.006371	0.000014
C	-3.905795	1.769253	-1.152473
H	3.588470	0.713110	-1.393944
H	2.254022	0.949749	-2.535734
H	0.466901	0.665850	2.299720
H	-0.292141	0.750521	0.722618
H	3.089350	2.421200	1.406339
H	3.978730	0.958757	0.997311
H	3.017959	1.024871	2.473376
H	3.931506	-1.744259	-1.074875
H	3.257068	-1.576304	-2.689888
H	2.624305	-2.807552	-1.622748
H	-0.091840	-0.216785	-1.548635
H	0.739328	-0.937297	-2.924029
H	0.216367	-1.952761	-1.598515
H	0.907037	3.057497	2.326604
H	0.461747	3.229615	0.640889
H	-1.307878	4.004765	2.192748
H	-1.429984	2.404761	2.894056
H	3.820663	-3.613162	1.347386
H	-0.189376	-2.969360	0.254466
H	-1.704513	4.199351	-0.388916
H	-2.911690	0.800909	1.914406
H	2.660652	-5.989751	0.611878
H	-3.214216	3.517412	-2.195530
H	-4.424412	0.109764	0.110176

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	1.734970
O2	C7	1.408254
O2	C9	1.403632
O3	C15	1.213111
N4	C7	1.493787
N4	C8	1.486446
N4	C15	1.335980
N5	C15	1.428615
N5	C18	1.372565
N5	C19	1.359574
N6	C22	1.368367
N6	C19	1.301383
C7	C10	1.526436
C7	C11	1.526121
C8	C9	1.526948
C8	C13	1.526416
C8	C12	1.521132
C9	H26	1.098405
C9	H27	1.090158
C10	C14	1.524547
C10	H29	1.093035
C10	H28	1.091597
C11	H31	1.091158
C11	H30	1.090419
C11	H32	1.086068
C12	H34	1.091828
C12	H33	1.090484
C12	H35	1.088162
C13	H37	1.090864
C13	H36	1.090260
C13	H38	1.087573
C14	C16	1.533377
C14	H39	1.092710
C14	H40	1.092705
C16	C17	1.503715
C16	H42	1.093034
C16	H41	1.092732
C17	C20	1.393677
C17	C21	1.391565
C18	C22	1.360406
C18	H43	1.077066
C19	H44	1.078270
C20	C23	1.385700
C20	H45	1.083794
C21	C24	1.388126
C21	H46	1.083522
C22	H47	1.078752
C23	C25	1.386535
C23	H48	1.081835
C24	C25	1.384227
C24	H49	1.081820

Solvation input


CPCM Dielectric	-0.03085463Eh
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	-1513.52177391	Eh
Nuclear Repulsion	2426.61146589	Eh
Electronic Energy	-3940.13323979	Eh
One Electron Energy	-6890.24158061	Eh
Two Electron Energy	2950.10834082	Eh
Potential Energy	-3021.68082548	Eh
Kinetic Energy	1508.15905157	Eh
Virial Ratio	2.00355581
Dispersion correction	-0.028945844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.17127	-23.56304	1.60822
y	4.65220	-2.94790	1.70430
z	5.17740	-5.93382	-0.75642
μ [Debye]			6.25880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52177391	Eh
Final Single Point Energy	-1513.55071975
CPCM Dielectric	-0.03085463	Eh
Nuclear Repulsion	2426.61146589	Eh
Dispersion correction	-0.028945844	Eh

Report data

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