oxpoconazole_CONF204_octanol

Title:	oxpoconazole_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212139
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_CONF204_octanol
Cl	-4.454508	2.042677	-2.896112
O	2.189996	1.510526	0.512559
O	1.808419	-2.386358	-1.560574
N	2.207346	-0.638393	-0.172889
N	1.191703	-2.616803	0.607268
N	-0.278967	-3.896182	1.629063
C	1.853588	0.233985	0.998072
C	2.905333	0.156915	-1.213839
C	3.274048	1.372121	-0.371328
C	0.352593	0.235237	1.285324
C	2.691302	-0.075287	2.233629
C	4.156930	-0.518877	-1.750953
C	1.960008	0.569020	-2.341105
C	-0.116015	1.378662	2.178797
C	1.758930	-1.863466	-0.467795
C	-1.635419	1.351482	2.382110
C	-2.389544	1.524828	1.093434
C	1.837145	-3.156428	1.693342
C	-0.071547	-3.121025	0.605226
C	-3.005286	0.449010	0.460798
C	-2.437661	2.768158	0.465921
C	0.908766	-3.939331	2.307758
C	-3.643919	0.596646	-0.762753
C	-3.069984	2.937732	-0.755398
C	-3.667334	1.843946	-1.362951
H	4.221642	1.218131	0.162902
H	3.364559	2.281660	-0.966258
H	0.070815	-0.703074	1.764621
H	-0.175826	0.278422	0.329096
H	3.744547	-0.218880	1.989564
H	2.340727	-0.961692	2.757418
H	2.623443	0.758846	2.933332
H	3.934573	-1.322778	-2.448887
H	4.772766	-0.919415	-0.943825
H	4.756202	0.221518	-2.284967
H	1.095418	1.114286	-1.959231
H	2.485597	1.227671	-3.034869
H	1.601078	-0.285951	-2.909118
H	0.359629	1.314947	3.160522
H	0.168146	2.343115	1.753602
H	-1.906514	2.148541	3.078742
H	-1.926194	0.411775	2.858624
H	2.878108	-2.976599	1.900606
H	-0.790411	-2.859156	-0.155878
H	-2.987098	-0.530787	0.923579
H	-1.972200	3.627499	0.934438
H	1.037147	-4.533862	3.198582
H	-4.111466	-0.255180	-1.238136
H	-3.094927	3.912023	-1.224878

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	1.734854
O2	C7	1.406574
O2	C9	1.405554
O3	C15	1.212448
N4	C7	1.502444
N4	C8	1.484344
N4	C15	1.337479
N5	C15	1.430043
N5	C18	1.373808
N5	C19	1.360163
N6	C22	1.368648
N6	C19	1.300820
C7	C10	1.528235
C7	C11	1.524472
C8	C13	1.527808
C8	C9	1.523975
C8	C12	1.520421
C9	H26	1.098658
C9	H27	1.090594
C10	C14	1.524896
C10	H29	1.093373
C10	H28	1.090666
C11	H32	1.090856
C11	H30	1.090647
C11	H31	1.087645
C12	H35	1.092009
C12	H34	1.091394
C12	H33	1.087571
C13	H37	1.091501
C13	H36	1.091173
C13	H38	1.087403
C14	C16	1.533187
C14	H39	1.092740
C14	H40	1.091654
C16	C17	1.503143
C16	H42	1.093007
C16	H41	1.092745
C17	C21	1.393541
C17	C20	1.391672
C18	C22	1.361004
C18	H43	1.076523
C19	H44	1.079176
C20	C23	1.388065
C20	H45	1.083743
C21	C24	1.385716
C21	H46	1.083803
C22	H47	1.078664
C23	C25	1.384393
C23	H48	1.081756
C24	C25	1.386476
C24	H49	1.081793

Solvation input


CPCM Dielectric	-0.03051434Eh
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	-1513.52082612	Eh
Nuclear Repulsion	2450.54130716	Eh
Electronic Energy	-3964.06213328	Eh
One Electron Energy	-6938.12077073	Eh
Two Electron Energy	2974.05863745	Eh
Potential Energy	-3021.67208192	Eh
Kinetic Energy	1508.15125580	Eh
Virial Ratio	2.00356037
Dispersion correction	-0.029333236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.60144	-25.32963	2.27181
y	2.37394	-0.43115	1.94280
z	13.78881	-12.45399	1.33482
μ [Debye]			8.32117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52082612	Eh
Final Single Point Energy	-1513.55015935
CPCM Dielectric	-0.03051434	Eh
Nuclear Repulsion	2450.54130716	Eh
Dispersion correction	-0.029333236	Eh

Report data

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