oxpoconazole_CONF55_octanol

Title:	oxpoconazole_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211991
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_CONF55_octanol
Cl	-5.280164	-0.706976	-0.392660
O	3.162641	1.319244	0.964569
O	2.538413	-2.417869	-1.377025
N	2.507493	-0.424511	-0.300539
N	0.689595	-1.914825	-0.151834
N	-0.871494	-3.044943	0.909173
C	2.022648	0.524248	0.749042
C	3.808469	0.027089	-0.847286
C	3.846682	1.436054	-0.258001
C	0.861363	1.364884	0.214548
C	1.700800	-0.140095	2.078814
C	4.961176	-0.810061	-0.297552
C	3.836083	0.090847	-2.367361
C	0.400090	2.475927	1.147548
C	1.996673	-1.605835	-0.658139
C	-0.816913	3.217333	0.582316
C	-1.975560	2.292505	0.329321
C	-0.510855	-1.527945	-0.699715
C	0.410150	-2.849690	0.793996
C	-2.671886	1.722442	1.393090
C	-2.337783	1.923366	-0.962537
C	-1.457547	-2.229108	-0.019275
C	-3.690178	0.806810	1.181878
C	-3.356003	1.009735	-1.196573
C	-4.022285	0.456254	-0.117212
H	4.862682	1.779537	-0.063573
H	3.365621	2.162605	-0.925024
H	0.019769	0.699153	0.031274
H	1.129199	1.790001	-0.758091
H	0.695870	-0.554576	2.108178
H	1.762012	0.602175	2.874471
H	2.417310	-0.927631	2.313188
H	4.899219	-1.847564	-0.620478
H	4.982758	-0.791267	0.793146
H	5.910696	-0.409797	-0.656360
H	2.940179	0.572773	-2.761669
H	4.695563	0.685629	-2.682383
H	3.931389	-0.889949	-2.827171
H	0.135699	2.065818	2.125815
H	1.203941	3.195093	1.319289
H	-0.539326	3.721573	-0.346640
H	-1.109911	4.000391	1.285964
H	-0.579432	-0.829041	-1.516052
H	1.184190	-3.330052	1.372498
H	-2.415841	1.989851	2.411781
H	-1.812409	2.348296	-1.809631
H	-2.527031	-2.194653	-0.154387
H	-4.215990	0.372103	2.021441
H	-3.618562	0.733227	-2.209050

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	1.735291
O2	C7	1.406433
O2	C9	1.405786
O3	C15	1.212303
N4	C7	1.495606
N4	C8	1.481693
N4	C15	1.335792
N5	C15	1.435365
N5	C18	1.375111
N5	C19	1.358917
N6	C22	1.367867
N6	C19	1.301538
C7	C10	1.530012
C7	C11	1.520931
C8	C9	1.527711
C8	C12	1.527010
C8	C13	1.521662
C9	H27	1.097368
C9	H26	1.089972
C10	C14	1.522392
C10	H29	1.094754
C10	H28	1.088608
C11	H32	1.090198
C11	H31	1.089854
C11	H30	1.087447
C12	H35	1.091120
C12	H34	1.091073
C12	H33	1.088362
C13	H37	1.091655
C13	H36	1.091043
C13	H38	1.087414
C14	C16	1.533058
C14	H39	1.093206
C14	H40	1.092186
C16	C17	1.503920
C16	H41	1.092827
C16	H42	1.092771
C17	C20	1.393358
C17	C21	1.391534
C18	C22	1.360461
C18	H43	1.076836
C19	H44	1.079143
C20	C23	1.385609
C20	H45	1.083881
C21	C24	1.387900
C21	H46	1.083583
C22	H47	1.078535
C23	C25	1.385936
C23	H48	1.081811
C24	C25	1.383941
C24	H49	1.081898

Solvation input


CPCM Dielectric	-0.03202852Eh
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	-1513.52062123	Eh
Nuclear Repulsion	2497.68361111	Eh
Electronic Energy	-4011.20423235	Eh
One Electron Energy	-7032.22162242	Eh
Two Electron Energy	3021.01739008	Eh
Potential Energy	-3021.68624004	Eh
Kinetic Energy	1508.16561881	Eh
Virial Ratio	2.00355067
Dispersion correction	-0.032151492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.80009	-30.97479	1.82531
y	15.19777	-12.02871	3.16906
z	1.78028	-1.91270	-0.13242
μ [Debye]			9.30180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52062123	Eh
Final Single Point Energy	-1513.55277273
CPCM Dielectric	-0.03202852	Eh
Nuclear Repulsion	2497.68361111	Eh
Dispersion correction	-0.032151492	Eh

Report data

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