oxpoconazole_CONF216_octanol

Title:	oxpoconazole_CONF216_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435788
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_CONF216_octanol
Cl	-4.872376	1.523391	-2.534524
O	2.028191	1.541683	-0.229933
O	1.772354	-1.636599	2.403371
N	1.898253	-0.635438	0.370320
N	1.713233	-2.966874	0.567091
N	2.205278	-5.072915	0.168081
C	1.825104	0.752586	0.918350
C	2.223396	-0.602479	-1.079529
C	2.811180	0.806212	-1.133406
C	0.420349	1.041716	1.442206
C	2.925155	1.042706	1.935338
C	3.268653	-1.610747	-1.531817
C	0.975619	-0.671782	-1.956298
C	0.168362	2.500238	1.804379
C	1.799595	-1.684319	1.191381
C	-1.300870	2.756897	2.158875
C	-2.230876	2.467075	1.013594
C	0.653567	-3.484150	-0.136582
C	2.607028	-3.975067	0.740210
C	-3.034424	1.330987	1.000342
C	-2.270983	3.309325	-0.095985
C	0.983302	-4.783199	-0.373927
C	-3.850115	1.032282	-0.082381
C	-3.078365	3.030119	-1.187252
C	-3.862251	1.886628	-1.171450
H	3.871893	0.801393	-0.850286
H	2.727407	1.255108	-2.122982
H	0.225972	0.417005	2.316171
H	-0.287117	0.730483	0.668992
H	3.901159	0.707358	1.580702
H	2.736765	0.571910	2.896163
H	2.986350	2.119305	2.097667
H	4.101179	-1.681449	-0.831467
H	3.676315	-1.272554	-2.486636
H	2.862727	-2.605966	-1.703152
H	1.251640	-0.495710	-2.997002
H	0.496612	-1.647270	-1.916170
H	0.237866	0.081106	-1.677855
H	0.781651	2.792543	2.660304
H	0.454111	3.154637	0.977264
H	-1.408260	3.800253	2.465705
H	-1.579891	2.149705	3.023695
H	-0.233733	-2.915323	-0.353991
H	3.535893	-3.831501	1.270566
H	-3.026689	0.656038	1.848030
H	-1.660845	4.204949	-0.116807
H	0.399139	-5.524285	-0.896794
H	-4.463943	0.141504	-0.071357
H	-3.094002	3.698197	-2.038046

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	1.735011
O2	C7	1.408003
O2	C9	1.403657
O3	C15	1.213235
N4	C7	1.494088
N4	C8	1.486226
N4	C15	1.335674
N5	C15	1.429036
N5	C19	1.358416
N5	C18	1.373180
N6	C19	1.301539
N6	C22	1.367821
C7	C11	1.525958
C7	C10	1.526878
C8	C9	1.527352
C8	C12	1.521095
C8	C13	1.526589
C9	H27	1.089856
C9	H26	1.097858
C10	H29	1.093268
C10	H28	1.091724
C10	C14	1.523796
C11	H32	1.090487
C11	H30	1.091242
C11	H31	1.086427
C12	H34	1.091898
C12	H33	1.090224
C12	H35	1.088390
C13	H36	1.090988
C13	H37	1.087490
C13	H38	1.090252
C14	H39	1.092782
C14	H40	1.092708
C14	C16	1.533031
C16	H41	1.092826
C16	C17	1.503521
C16	H42	1.092908
C17	C21	1.393614
C17	C20	1.391604
C18	H43	1.076165
C18	C22	1.361097
C19	H44	1.079203
C20	H45	1.083601
C20	C23	1.388116
C21	C24	1.385888
C21	H46	1.083902
C22	H47	1.078816
C23	H48	1.081846
C23	C25	1.384242
C24	H49	1.081861
C24	C25	1.386470

Solvation input


CPCM Dielectric	-0.03103032Eh
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	-1513.52218031	Eh
Nuclear Repulsion	2422.01824704	Eh
Electronic Energy	-3935.54042735	Eh
One Electron Energy	-6880.90581775	Eh
Two Electron Energy	2945.36539040	Eh
Potential Energy	-3021.68087596	Eh
Kinetic Energy	1508.15869566	Eh
Virial Ratio	2.00355631
Dispersion correction	-0.028803245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94217	-23.18257	0.75961
y	4.75362	-2.70311	2.05051
z	6.61809	-7.38245	-0.76435
μ [Debye]			5.88789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52218031	Eh
Final Single Point Energy	-1513.55098355
CPCM Dielectric	-0.03103032	Eh
Nuclear Repulsion	2422.01824704	Eh
Dispersion correction	-0.028803245	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License