oxpoconazole_CONF54_octanol

Title:	oxpoconazole_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211992
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_CONF54_octanol
Cl	-5.252205	-0.699104	-0.455497
O	3.170562	1.321536	0.934214
O	2.512698	-2.422349	-1.383459
N	2.488977	-0.423036	-0.317574
N	0.689016	-1.930424	-0.117739
N	-0.831989	-3.082439	0.977964
C	2.028308	0.522061	0.748337
C	3.775457	0.033798	-0.894750
C	3.821579	1.442360	-0.305813
C	0.849622	1.359100	0.247927
C	1.745538	-0.147975	2.083566
C	4.945838	-0.796609	-0.373040
C	3.767233	0.098508	-2.414702
C	0.401110	2.459148	1.200264
C	1.980778	-1.610881	-0.656613
C	-0.814359	3.218363	0.653728
C	-1.972034	2.301758	0.369040
C	-0.530270	-1.540495	-0.619935
C	0.444436	-2.880257	0.822781
C	-2.329289	1.971783	-0.934719
C	-2.669785	1.696427	1.412357
C	-1.451116	-2.257563	0.079538
C	-3.340933	1.059088	-1.200284
C	-3.681131	0.780922	1.169669
C	-4.005430	0.466956	-0.140667
H	4.840731	1.790810	-0.138264
H	3.319941	2.166731	-0.960156
H	0.008069	0.689534	0.079918
H	1.092006	1.792464	-0.727715
H	1.820624	0.593374	2.879007
H	2.473996	-0.930131	2.298422
H	0.744886	-0.570591	2.136873
H	4.998186	-0.772290	0.716527
H	5.882897	-0.392807	-0.759838
H	4.881099	-1.835845	-0.689371
H	3.855344	-0.881298	-2.878222
H	2.861209	0.578410	-2.787644
H	4.617574	0.696535	-2.748289
H	0.138968	2.034503	2.172945
H	1.210102	3.170792	1.379453
H	-0.533804	3.750599	-0.258553
H	-1.108619	3.979464	1.380584
H	-0.628770	-0.831772	-1.424614
H	1.240281	-3.365275	1.366963
H	-1.805569	2.426457	-1.767246
H	-2.419904	1.934454	2.439813
H	-2.524545	-2.225972	-0.021456
H	-3.599113	0.814037	-2.221940
H	-4.206825	0.317984	1.994026

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	1.735875
O2	C7	1.406576
O2	C9	1.405734
O3	C15	1.212322
N4	C7	1.497194
N4	C8	1.482181
N4	C15	1.335736
N5	C15	1.435668
N5	C18	1.375101
N5	C19	1.358889
N6	C22	1.367811
N6	C19	1.301622
C7	C10	1.529819
C7	C11	1.520442
C8	C9	1.527423
C8	C12	1.526941
C8	C13	1.521351
C9	H27	1.097506
C9	H26	1.090028
C10	C14	1.522568
C10	H29	1.094729
C10	H28	1.088465
C11	H31	1.090221
C11	H30	1.089937
C11	H32	1.087543
C12	H34	1.091214
C12	H33	1.091095
C12	H35	1.088241
C13	H38	1.091786
C13	H37	1.090995
C13	H36	1.087490
C14	C16	1.533778
C14	H39	1.093229
C14	H40	1.092252
C16	C17	1.503803
C16	H41	1.092814
C16	H42	1.092787
C17	C21	1.393482
C17	C20	1.391511
C18	C22	1.360664
C18	H43	1.076800
C19	H44	1.079234
C20	C23	1.388150
C20	H45	1.083565
C21	C24	1.385593
C21	H46	1.083865
C22	H47	1.078632
C23	C25	1.383823
C23	H48	1.081891
C24	C25	1.385902
C24	H49	1.081772

Solvation input


CPCM Dielectric	-0.03183365Eh
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	-1513.52067667	Eh
Nuclear Repulsion	2497.36064997	Eh
Electronic Energy	-4010.88132664	Eh
One Electron Energy	-7031.55549732	Eh
Two Electron Energy	3020.67417069	Eh
Potential Energy	-3021.67937342	Eh
Kinetic Energy	1508.15869676	Eh
Virial Ratio	2.00355532
Dispersion correction	-0.032123340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.59247	-30.80507	1.78740
y	15.20890	-12.02504	3.18386
z	1.93688	-2.06815	-0.13128
μ [Debye]			9.28677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52067667	Eh
Final Single Point Energy	-1513.55280001
CPCM Dielectric	-0.03183365	Eh
Nuclear Repulsion	2497.36064997	Eh
Dispersion correction	-0.032123340	Eh

Report data

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