oxpoconazole_CONF288_octanol

Title:	oxpoconazole_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435772
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF288_octanol
Cl	-5.722629	2.696430	-2.318039
O	2.896621	1.418484	0.655608
O	2.744470	-2.659150	-1.125063
N	2.396444	-0.646166	-0.133631
N	1.641278	-2.645487	0.855347
N	-0.028075	-3.531205	1.985698
C	2.391719	0.182641	1.112400
C	2.968858	0.120755	-1.265112
C	2.732928	1.528487	-0.737350
C	1.012030	0.396295	1.741815
C	3.370464	-0.344905	2.152317
C	4.465619	-0.135228	-1.436402
C	2.215380	-0.088284	-2.569579
C	-0.097432	0.870739	0.814104
C	2.318072	-1.982244	-0.215745
C	-1.449082	0.915891	1.531648
C	-2.548347	1.358055	0.609053
C	2.175839	-3.669181	1.601279
C	0.304115	-2.630330	1.109870
C	-2.840275	2.708757	0.437975
C	-3.264148	0.431417	-0.144281
C	1.133396	-4.182032	2.306891
C	-3.812972	3.129586	-0.456722
C	-4.240594	0.830992	-1.044491
C	-4.505601	2.182675	-1.194134
H	3.464078	2.241020	-1.121318
H	1.734527	1.891526	-1.007214
H	1.155557	1.137305	2.533853
H	0.701970	-0.511484	2.260999
H	3.013015	-1.255218	2.629596
H	3.500605	0.398872	2.939231
H	4.347328	-0.544783	1.711522
H	5.026568	0.118617	-0.535937
H	4.848945	0.486625	-2.246857
H	4.676635	-1.171408	-1.690658
H	2.451882	-1.037761	-3.043808
H	1.135999	-0.033263	-2.421341
H	2.491841	0.703401	-3.268424
H	0.126011	1.870406	0.435145
H	-0.178410	0.221655	-0.063340
H	-1.381294	1.594799	2.385531
H	-1.682843	-0.071420	1.940450
H	3.224488	-3.913865	1.577719
H	-0.369108	-1.958503	0.601052
H	-2.303248	3.453377	1.013736
H	-3.065011	-0.627604	-0.029204
H	1.157514	-4.981376	3.030690
H	-4.026413	4.183678	-0.572912
H	-4.786111	0.093910	-1.618427

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	1.734435
O2	C9	1.406850
O2	C7	1.410990
O3	C15	1.211147
N4	C15	1.340891
N4	C7	1.496508
N4	C8	1.481916
N5	C15	1.430098
N5	C18	1.374816
N5	C19	1.361256
N6	C19	1.299616
N6	C22	1.369582
C7	C11	1.522391
C7	C10	1.531455
C8	C12	1.528123
C8	C13	1.520875
C8	C9	1.521810
C9	H27	1.096097
C9	H26	1.090741
C10	H28	1.094084
C10	H29	1.090758
C10	C14	1.522055
C11	H30	1.088226
C11	H32	1.090190
C11	H31	1.090584
C12	H34	1.091090
C12	H33	1.090843
C12	H35	1.087586
C13	H38	1.091595
C13	H36	1.087351
C13	H37	1.090901
C14	C16	1.530969
C14	H39	1.092186
C14	H40	1.094429
C16	H41	1.092990
C16	C17	1.501690
C16	H42	1.093868
C17	C20	1.392439
C17	C21	1.392315
C18	H43	1.077075
C18	C22	1.359262
C19	H44	1.078646
C20	H45	1.083678
C20	C23	1.386982
C21	C24	1.386898
C21	H46	1.083708
C22	H47	1.078618
C23	H48	1.081743
C23	C25	1.385695
C24	C25	1.385521
C24	H49	1.081795

Solvation input


CPCM Dielectric	-0.02980364Eh
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	-1513.52017801	Eh
Nuclear Repulsion	2401.17402243	Eh
Electronic Energy	-3914.69420044	Eh
One Electron Energy	-6838.87235102	Eh
Two Electron Energy	2924.17815058	Eh
Potential Energy	-3021.67710813	Eh
Kinetic Energy	1508.15693012	Eh
Virial Ratio	2.00355616
Dispersion correction	-0.029247202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.66599	-30.00026	1.66573
y	-1.64494	3.25374	1.60880
z	7.87092	-7.43552	0.43539
μ [Debye]			5.98941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52017801	Eh
Final Single Point Energy	-1513.54942521
CPCM Dielectric	-0.02980364	Eh
Nuclear Repulsion	2401.17402243	Eh
Dispersion correction	-0.029247202	Eh

Report data

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