oxpoconazole_CONF318_octanol

Title:	oxpoconazole_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212064
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_CONF318_octanol
Cl	-6.382578	4.801145	0.481749
O	1.838752	1.046031	-0.024730
O	1.333024	-2.817267	1.331679
N	2.304076	-1.158918	0.124713
N	3.067498	-3.376173	-0.016336
N	4.535385	-5.014511	-0.029292
C	1.310903	-0.126208	0.547222
C	3.467113	-0.516813	-0.542229
C	3.236093	0.914265	-0.055400
C	-0.050869	-0.386321	-0.092155
C	1.241528	0.027888	2.066295
C	4.828662	-1.006446	-0.070485
C	3.362926	-0.561306	-2.064189
C	-1.077773	0.712972	0.156801
C	2.161424	-2.422625	0.538198
C	-2.382928	0.429235	-0.589988
C	-3.407855	1.499283	-0.346964
C	3.147434	-3.813256	-1.316209
C	3.908857	-4.152529	0.716773
C	-3.456932	2.636832	-1.148666
C	-4.300911	1.407716	0.717405
C	4.060840	-4.821694	-1.298013
C	-4.365718	3.655293	-0.903254
C	-5.217698	2.414836	0.980237
C	-5.240637	3.534623	0.164495
H	3.685076	1.073810	0.933458
H	3.648537	1.656739	-0.737961
H	-0.446030	-1.332702	0.280711
H	0.098168	-0.507441	-1.169457
H	0.651314	-0.755406	2.534006
H	0.780798	0.985523	2.309335
H	2.233207	0.016593	2.521122
H	5.132696	-1.943195	-0.534031
H	4.871094	-1.116793	1.013515
H	5.577116	-0.262556	-0.350689
H	3.507938	-1.564581	-2.457402
H	2.399796	-0.191680	-2.417304
H	4.141368	0.065983	-2.501120
H	-1.295025	0.798342	1.224760
H	-0.686417	1.682342	-0.161890
H	-2.777050	-0.540527	-0.274741
H	-2.177226	0.350116	-1.660738
H	2.528555	-3.418853	-2.103255
H	4.032460	-4.017118	1.780251
H	-2.776442	2.734804	-1.986358
H	-4.288079	0.533024	1.357029
H	4.391630	-5.423350	-2.130074
H	-4.389824	4.529327	-1.540302
H	-5.904978	2.322711	1.810597

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	1.734577
O2	C7	1.407088
O2	C9	1.403875
O3	C15	1.213096
N4	C7	1.493786
N4	C8	1.486528
N4	C15	1.337264
N5	C15	1.427491
N5	C18	1.373718
N5	C19	1.359435
N6	C22	1.368219
N6	C19	1.300832
C7	C11	1.528444
C7	C10	1.526724
C8	C9	1.529169
C8	C13	1.526171
C8	C12	1.521873
C9	H26	1.097670
C9	H27	1.089618
C10	C14	1.524781
C10	H29	1.094286
C10	H28	1.091246
C11	H32	1.091065
C11	H31	1.090140
C11	H30	1.086580
C12	H35	1.091820
C12	H34	1.090428
C12	H33	1.088490
C13	H38	1.091042
C13	H37	1.090382
C13	H36	1.087293
C14	C16	1.530239
C14	H39	1.093171
C14	H40	1.092887
C16	C17	1.501512
C16	H41	1.093230
C16	H42	1.093197
C17	C20	1.392535
C17	C21	1.392413
C18	C22	1.360731
C18	H43	1.076107
C19	H44	1.079166
C20	C23	1.386860
C20	H45	1.083694
C21	C24	1.387036
C21	H46	1.083683
C22	H47	1.078767
C23	C25	1.385688
C23	H48	1.081826
C24	C25	1.385599
C24	H49	1.081822

Solvation input


CPCM Dielectric	-0.03206973Eh
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	-1513.52389537	Eh
Nuclear Repulsion	2303.23354598	Eh
Electronic Energy	-3816.75744135	Eh
One Electron Energy	-6643.22672392	Eh
Two Electron Energy	2826.46928257	Eh
Potential Energy	-3021.68027024	Eh
Kinetic Energy	1508.15637487	Eh
Virial Ratio	2.00355899
Dispersion correction	-0.027043545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.12660	-28.98373	1.14286
y	-10.39623	11.78551	1.38928
z	-4.87572	3.79588	-1.07984
μ [Debye]			5.33311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52389537	Eh
Final Single Point Energy	-1513.55093892
CPCM Dielectric	-0.03206973	Eh
Nuclear Repulsion	2303.23354598	Eh
Dispersion correction	-0.027043545	Eh

Report data

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