oxpoconazole_CONF285_octanol

Title:	oxpoconazole_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435774
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_CONF285_octanol
Cl	-6.168773	0.809931	0.418931
O	2.844331	1.403602	0.779744
O	0.018028	-1.590950	0.467581
N	2.058664	-0.634422	0.209771
N	1.667846	-2.861071	-0.432840
N	1.742303	-4.583261	-1.799137
C	1.654384	0.656878	0.844476
C	3.417481	-0.518186	-0.378131
C	3.531087	1.007012	-0.379224
C	0.542405	1.343607	0.036558
C	1.304488	0.486557	2.312529
C	4.490506	-1.106573	0.534471
C	3.555634	-1.045299	-1.798824
C	0.280495	2.784657	0.457345
C	1.180376	-1.637333	0.123566
C	-0.812083	3.446032	-0.389038
C	-2.160852	2.806519	-0.212177
C	2.497605	-3.783501	0.154148
C	1.225156	-3.406412	-1.595863
C	-2.676067	1.920643	-1.153952
C	-2.917254	3.060150	0.930579
C	2.531332	-4.834339	-0.710885
C	-3.904498	1.301417	-0.970068
C	-4.146691	2.453306	1.133392
C	-4.630878	1.574102	0.176794
H	4.565022	1.345864	-0.313803
H	3.088829	1.438168	-1.287017
H	-0.372766	0.761832	0.135386
H	0.802486	1.324277	-1.027071
H	1.271764	1.458768	2.804380
H	2.055771	-0.117692	2.821889
H	0.332834	0.017256	2.445415
H	4.435149	-2.191274	0.589473
H	4.424496	-0.708997	1.547612
H	5.478284	-0.859042	0.142657
H	2.708456	-0.763034	-2.424719
H	4.449756	-0.604225	-2.243799
H	3.686440	-2.124886	-1.845650
H	-0.014419	2.830246	1.509512
H	1.192216	3.378079	0.363850
H	-0.523408	3.416485	-1.442982
H	-0.871953	4.502105	-0.115014
H	2.937366	-3.637495	1.125436
H	0.547868	-2.883384	-2.253240
H	-2.112767	1.704336	-2.053825
H	-2.546086	3.748923	1.680629
H	3.073301	-5.760401	-0.600239
H	-4.285638	0.615958	-1.715092
H	-4.720146	2.666927	2.025482

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	1.734275
O2	C7	1.406329
O2	C9	1.404323
O3	C15	1.213075
N4	C7	1.494573
N4	C8	1.485100
N4	C15	1.335909
N5	C19	1.358674
N5	C18	1.372564
N5	C15	1.429947
N6	C19	1.301436
N6	C22	1.367443
C7	C11	1.518755
C7	C10	1.536498
C8	C9	1.529424
C8	C12	1.526573
C8	C13	1.521612
C9	H26	1.090010
C9	H27	1.097987
C10	H29	1.095136
C10	H28	1.088929
C10	C14	1.523904
C11	H30	1.090038
C11	H31	1.090408
C11	H32	1.087204
C12	H34	1.090357
C12	H33	1.087504
C12	H35	1.091098
C13	H38	1.088490
C13	H36	1.090472
C13	H37	1.091789
C14	H39	1.093667
C14	C16	1.532158
C14	H40	1.091845
C16	H41	1.093162
C16	H42	1.092686
C16	C17	1.503142
C17	C20	1.391820
C17	C21	1.393687
C18	H43	1.076154
C18	C22	1.361499
C19	H44	1.079084
C20	C23	1.387911
C20	H45	1.083451
C21	H46	1.083858
C21	C24	1.385968
C22	H47	1.078686
C23	H48	1.081750
C23	C25	1.384658
C24	H49	1.081808
C24	C25	1.386548

Solvation input


CPCM Dielectric	-0.03334009Eh
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	-1513.52275011	Eh
Nuclear Repulsion	2392.42222582	Eh
Electronic Energy	-3905.94497593	Eh
One Electron Energy	-6822.04943845	Eh
Two Electron Energy	2916.10446252	Eh
Potential Energy	-3021.68173422	Eh
Kinetic Energy	1508.15898411	Eh
Virial Ratio	2.00355650
Dispersion correction	-0.028444594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.52714	-33.75167	2.77547
y	7.81145	-5.64864	2.16281
z	-0.42724	0.52746	0.10022
μ [Debye]			8.94735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52275011	Eh
Final Single Point Energy	-1513.5511947
CPCM Dielectric	-0.03334009	Eh
Nuclear Repulsion	2392.42222582	Eh
Dispersion correction	-0.028444594	Eh

Report data

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