oxpoconazole_CONF126_octanol

Title:	oxpoconazole_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212202
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_CONF126_octanol
Cl	-5.217418	4.729095	0.902824
O	1.652068	1.307344	0.292917
O	1.027783	-2.592477	1.465205
N	1.947505	-0.926722	0.228364
N	2.464857	-3.183076	-0.183370
N	3.749326	-4.933748	-0.536866
C	1.159039	0.144018	0.908942
C	3.054073	-0.329942	-0.570698
C	3.008897	1.087510	0.007004
C	-0.339478	0.059074	0.631851
C	1.432360	0.199688	2.411108
C	4.422503	-0.945194	-0.316106
C	2.751657	-0.273399	-2.064881
C	-0.731109	-0.017821	-0.835932
C	1.753608	-2.204086	0.573446
C	-2.244840	-0.140207	-1.036623
C	-3.007906	1.062019	-0.555328
C	2.318625	-3.508231	-1.509729
C	3.320499	-4.091130	0.357052
C	-2.986611	2.250297	-1.283730
C	-3.729939	1.037490	0.634033
C	3.124569	-4.587661	-1.703744
C	-3.660225	3.379533	-0.845634
C	-4.411597	2.157179	1.091079
C	-4.369064	3.322429	0.344640
H	3.635560	1.169432	0.904456
H	3.348231	1.836621	-0.707971
H	-0.788707	0.943779	1.093026
H	-0.750420	-0.796092	1.170893
H	0.972798	-0.628988	2.942407
H	1.012780	1.124608	2.809431
H	2.499576	0.190535	2.637146
H	5.185217	-0.248392	-0.669485
H	4.582097	-1.877795	-0.854476
H	4.604007	-1.113929	0.745917
H	1.785755	0.187213	-2.269130
H	3.516282	0.325914	-2.561527
H	2.770059	-1.254175	-2.534033
H	-0.367581	0.860969	-1.373796
H	-0.263041	-0.886255	-1.306266
H	-2.608048	-1.036250	-0.526855
H	-2.439979	-0.290352	-2.101339
H	1.633237	-2.998291	-2.163809
H	3.602851	-4.060691	1.398322
H	-2.438094	2.300791	-2.217189
H	-3.769135	0.128118	1.221804
H	3.274126	-5.139434	-2.618802
H	-3.634176	4.289922	-1.429461
H	-4.967842	2.114161	2.017909

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	1.734930
O2	C7	1.405664
O2	C9	1.403944
O3	C15	1.213632
N4	C7	1.493770
N4	C8	1.489678
N4	C15	1.337287
N5	C15	1.427259
N5	C18	1.373440
N5	C19	1.359684
N6	C22	1.368102
N6	C19	1.301148
C7	C11	1.527844
C7	C10	1.526286
C8	C9	1.531323
C8	C13	1.525528
C8	C12	1.521825
C9	H26	1.097651
C9	H27	1.089727
C10	C14	1.521077
C10	H28	1.094163
C10	H29	1.091214
C11	H31	1.090956
C11	H32	1.090929
C11	H30	1.086361
C12	H33	1.091853
C12	H35	1.090554
C12	H34	1.088603
C13	H37	1.091093
C13	H36	1.089425
C13	H38	1.087366
C14	C16	1.531874
C14	H40	1.092922
C14	H39	1.092576
C16	C17	1.503084
C16	H41	1.093013
C16	H42	1.092814
C17	C20	1.393925
C17	C21	1.391586
C18	C22	1.361013
C18	H43	1.075926
C19	H44	1.079302
C20	C23	1.385950
C20	H45	1.083866
C21	C24	1.388255
C21	H46	1.083498
C22	H47	1.078959
C23	C25	1.386530
C23	H48	1.081823
C24	C25	1.384481
C24	H49	1.081792

Solvation input


CPCM Dielectric	-0.03145646Eh
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	-1513.52271450	Eh
Nuclear Repulsion	2382.03976655	Eh
Electronic Energy	-3895.56248105	Eh
One Electron Energy	-6800.86729443	Eh
Two Electron Energy	2905.30481338	Eh
Potential Energy	-3021.67447061	Eh
Kinetic Energy	1508.15175611	Eh
Virial Ratio	2.00356129
Dispersion correction	-0.028982322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.03608	-24.98651	1.04957
y	-10.90013	12.23765	1.33752
z	-7.28003	6.12092	-1.15910
μ [Debye]			5.23023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5227145	Eh
Final Single Point Energy	-1513.55169682
CPCM Dielectric	-0.03145646	Eh
Nuclear Repulsion	2382.03976655	Eh
Dispersion correction	-0.028982322	Eh

Report data

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