oxpoconazole_CONF320_octanol

Title:	oxpoconazole_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435763
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_CONF320_octanol
Cl	-5.870167	2.668167	-2.273229
O	2.838416	1.403895	0.895053
O	1.986675	-2.216321	-1.517447
N	2.608219	-0.646559	-0.002748
N	1.422593	-2.568580	0.651762
N	1.215744	-4.047820	2.267596
C	2.432895	0.111814	1.275373
C	3.356668	0.168344	-0.991406
C	3.858703	1.271528	-0.063612
C	0.989587	0.217935	1.763697
C	3.344737	-0.398736	2.388535
C	4.524364	-0.579854	-1.616145
C	2.439301	0.761421	-2.059265
C	-0.021175	0.697458	0.731947
C	2.030409	-1.790613	-0.382970
C	-1.425967	0.728393	1.317047
C	-2.507512	1.224077	0.391179
C	0.096391	-2.927045	0.682025
C	2.051727	-3.293908	1.615175
C	-3.770674	1.509119	0.911198
C	-2.315327	1.401328	-0.975411
C	-0.009889	-3.819217	1.703104
C	-4.806975	1.950198	0.106108
C	-3.341658	1.843512	-1.800821
C	-4.582210	2.114348	-1.252830
H	4.818262	1.003853	0.396919
H	3.987048	2.223665	-0.578285
H	1.006909	0.916468	2.605839
H	0.671656	-0.734816	2.189472
H	4.355154	-0.607044	2.036277
H	2.961236	-1.302770	2.854449
H	3.407648	0.358608	3.170786
H	4.205844	-1.297413	-2.369165
H	5.110338	-1.106946	-0.861852
H	5.185864	0.136927	-2.106267
H	1.646259	1.365850	-1.617972
H	3.020896	1.411326	-2.715068
H	1.980612	-0.004880	-2.680106
H	0.252323	1.694241	0.378473
H	-0.007833	0.044230	-0.144941
H	-1.428087	1.349531	2.217800
H	-1.695101	-0.277331	1.658604
H	-0.631513	-2.515217	0.003147
H	3.118981	-3.250205	1.765160
H	-3.952300	1.385532	1.972514
H	-1.354452	1.197631	-1.429069
H	-0.901664	-4.310220	2.059869
H	-5.776462	2.165356	0.535130
H	-3.165415	1.973170	-2.860305

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	1.734002
O2	C7	1.406614
O2	C9	1.406252
O3	C15	1.212509
N4	C15	1.336897
N4	C7	1.496483
N4	C8	1.483808
N5	C19	1.360175
N5	C15	1.430155
N5	C18	1.374127
N6	C19	1.301116
N6	C22	1.368608
C7	C11	1.526842
C7	C10	1.527370
C8	C13	1.527621
C8	C9	1.526387
C8	C12	1.521057
C9	H27	1.089920
C9	H26	1.097494
C10	H29	1.090917
C10	H28	1.094281
C10	C14	1.521871
C11	H30	1.090147
C11	H31	1.086934
C11	H32	1.090617
C12	H33	1.087835
C12	H34	1.090940
C12	H35	1.091594
C13	H38	1.087684
C13	H37	1.091195
C13	H36	1.090408
C14	H40	1.093534
C14	C16	1.522084
C14	H39	1.092392
C16	C17	1.507539
C16	H42	1.095708
C16	H41	1.094154
C17	C20	1.395438
C17	C21	1.391374
C18	H43	1.077182
C18	C22	1.360099
C19	H44	1.078627
C20	C23	1.384428
C20	H45	1.083814
C21	C24	1.389311
C21	H46	1.081933
C22	H47	1.078716
C23	H48	1.081785
C23	C25	1.387147
C24	H49	1.081841
C24	C25	1.382973

Solvation input


CPCM Dielectric	-0.03083007Eh
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	-1513.52126104	Eh
Nuclear Repulsion	2406.08926934	Eh
Electronic Energy	-3919.61053037	Eh
One Electron Energy	-6848.73912101	Eh
Two Electron Energy	2929.12859063	Eh
Potential Energy	-3021.67331629	Eh
Kinetic Energy	1508.15205525	Eh
Virial Ratio	2.00356012
Dispersion correction	-0.029516161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.26965	-31.54008	1.72958
y	-1.69120	3.35236	1.66116
z	9.03362	-8.36778	0.66585
μ [Debye]			6.32609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52126104	Eh
Final Single Point Energy	-1513.5507772
CPCM Dielectric	-0.03083007	Eh
Nuclear Repulsion	2406.08926934	Eh
Dispersion correction	-0.029516161	Eh

Report data

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