oxpoconazole_CONF376_octanol

Title:	oxpoconazole_CONF376_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212030
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_CONF376_octanol
Cl	-5.882837	2.187140	-2.095736
O	3.026004	1.537255	0.208474
O	1.349493	-1.654718	2.224115
N	2.276406	-0.587444	0.450871
N	1.630395	-2.843909	0.311032
N	2.119549	-4.823080	-0.514497
C	2.516868	0.675998	1.201578
C	2.669249	-0.440052	-0.972073
C	2.631706	1.084400	-1.061563
C	1.245999	1.268674	1.826125
C	3.600231	0.504588	2.255947
C	4.088880	-0.940330	-1.222857
C	1.689942	-1.024390	-1.980378
C	0.032637	1.394744	0.914398
C	1.747060	-1.640934	1.078837
C	-1.216080	1.819560	1.690711
C	-2.410887	1.926207	0.787564
C	0.439626	-3.408448	-0.072702
C	2.605915	-3.750701	0.040588
C	-3.186504	0.806344	0.497056
C	-2.736891	3.129048	0.167024
C	0.769783	-4.619327	-0.598097
C	-4.254042	0.875709	-0.385236
C	-3.800944	3.220118	-0.718288
C	-4.551281	2.087284	-0.988882
H	3.331502	1.467120	-1.805291
H	1.629235	1.435910	-1.330035
H	1.524626	2.260409	2.194877
H	0.978463	0.685859	2.706996
H	3.851950	1.475154	2.685361
H	4.505883	0.079989	1.822085
H	3.272547	-0.139601	3.068840
H	4.379513	-0.718583	-2.250642
H	4.177088	-2.017006	-1.093131
H	4.811725	-0.459639	-0.562954
H	0.653936	-0.810456	-1.714489
H	1.877681	-0.557304	-2.949123
H	1.801678	-2.097045	-2.123922
H	0.217435	2.125616	0.123485
H	-0.178242	0.444677	0.414457
H	-1.032170	2.778293	2.182234
H	-1.411471	1.093333	2.484097
H	-0.505055	-2.903001	0.039618
H	3.638922	-3.582724	0.301234
H	-2.959932	-0.142917	0.968556
H	-2.152651	4.017612	0.375168
H	0.107550	-5.352615	-1.030981
H	-4.845346	-0.005447	-0.595617
H	-4.038827	4.164748	-1.188792

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	1.734399
O2	C7	1.409695
O2	C9	1.404828
O3	C15	1.212399
N4	C7	1.489184
N4	C8	1.483516
N4	C15	1.335810
N5	C15	1.431881
N5	C18	1.372548
N5	C19	1.359063
N6	C22	1.367616
N6	C19	1.301794
C7	C10	1.535067
C7	C11	1.521430
C8	C9	1.527538
C8	C12	1.525950
C8	C13	1.522226
C9	H27	1.095712
C9	H26	1.090560
C10	C14	1.522953
C10	H28	1.094143
C10	H29	1.089579
C11	H30	1.090760
C11	H31	1.090287
C11	H32	1.087728
C12	H33	1.090863
C12	H35	1.090431
C12	H34	1.088044
C13	H37	1.091734
C13	H36	1.090767
C13	H38	1.087970
C14	C16	1.530498
C14	H40	1.094092
C14	H39	1.092642
C16	C17	1.501536
C16	H42	1.093181
C16	H41	1.092972
C17	C20	1.392864
C17	C21	1.392184
C18	C22	1.360614
C18	H43	1.077272
C19	H44	1.078543
C20	C23	1.386682
C20	H45	1.083856
C21	C24	1.387184
C21	H46	1.083608
C22	H47	1.078727
C23	C25	1.385876
C23	H48	1.081821
C24	C25	1.385475
C24	H49	1.081799

Solvation input


CPCM Dielectric	-0.03129508Eh
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	-1513.52155402	Eh
Nuclear Repulsion	2394.59831780	Eh
Electronic Energy	-3908.11987182	Eh
One Electron Energy	-6825.74520710	Eh
Two Electron Energy	2917.62533528	Eh
Potential Energy	-3021.68269120	Eh
Kinetic Energy	1508.16113718	Eh
Virial Ratio	2.00355427
Dispersion correction	-0.028789020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.62186	-29.62933	0.99253
y	0.11986	1.66765	1.78751
z	5.38217	-5.97757	-0.59540
μ [Debye]			5.41279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52155402	Eh
Final Single Point Energy	-1513.55034304
CPCM Dielectric	-0.03129508	Eh
Nuclear Repulsion	2394.5983178	Eh
Dispersion correction	-0.028789020	Eh

Report data

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