oxpoconazole_CONF369_octanol

Title:	oxpoconazole_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212033
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_CONF369_octanol
Cl	-6.919615	3.933621	0.486020
O	1.467997	0.951615	0.028938
O	1.264739	-3.069730	0.953313
N	2.184679	-1.185083	0.075405
N	3.269825	-3.256184	-0.088656
N	4.560258	-4.408551	-1.449041
C	0.994472	-0.326150	0.374867
C	3.371591	-0.337673	-0.223345
C	2.840434	0.987048	0.324993
C	-0.173343	-0.683166	-0.544846
C	0.615152	-0.353904	1.855069
C	4.641408	-0.727853	0.519775
C	3.629779	-0.201534	-1.721283
C	-1.489690	0.046617	-0.279330
C	2.154467	-2.491467	0.365626
C	-1.479730	1.556079	-0.536683
C	-2.831345	2.166131	-0.295491
C	4.044006	-4.066330	0.705562
C	3.611567	-3.521753	-1.379074
C	-3.798773	2.203716	-1.296606
C	-3.163670	2.680037	0.955582
C	4.848566	-4.747000	-0.153513
C	-5.056585	2.741503	-1.066314
C	-4.415169	3.222084	1.207290
C	-5.353901	3.248991	0.188511
H	3.024874	1.072661	1.403628
H	3.288742	1.851851	-0.163294
H	-0.370900	-1.751332	-0.445002
H	0.142009	-0.518829	-1.579312
H	-0.027423	0.498893	2.076666
H	1.489740	-0.281735	2.502735
H	0.075338	-1.256720	2.126114
H	4.445997	-0.975508	1.564015
H	5.322395	0.125325	0.510580
H	5.174115	-1.556831	0.057982
H	2.728669	0.084843	-2.264059
H	4.383069	0.568608	-1.894145
H	4.014332	-1.119503	-2.160602
H	-2.243036	-0.408506	-0.928365
H	-1.829399	-0.150471	0.741040
H	-1.164483	1.742003	-1.566979
H	-0.748487	2.048063	0.105102
H	3.975550	-4.059050	1.780522
H	3.101862	-3.069720	-2.215034
H	-3.570936	1.813664	-2.281686
H	-2.430997	2.665642	1.754178
H	5.619702	-5.461027	0.089821
H	-5.792124	2.767160	-1.859204
H	-4.649821	3.622081	2.184754

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	1.734558
O2	C7	1.405908
O2	C9	1.404453
O3	C15	1.213005
N4	C7	1.498011
N4	C8	1.488662
N4	C15	1.338574
N5	C15	1.426600
N5	C18	1.373490
N5	C19	1.361063
N6	C22	1.369694
N6	C19	1.300508
C7	C10	1.528766
C7	C11	1.528284
C8	C9	1.528950
C8	C13	1.526110
C8	C12	1.522138
C9	H26	1.097634
C9	H27	1.089628
C10	C14	1.528349
C10	H29	1.093880
C10	H28	1.090860
C11	H31	1.090680
C11	H30	1.090537
C11	H32	1.086251
C12	H34	1.091669
C12	H33	1.090851
C12	H35	1.088225
C13	H37	1.091076
C13	H36	1.090237
C13	H38	1.087911
C14	C16	1.531276
C14	H39	1.093578
C14	H40	1.093344
C16	C17	1.502398
C16	H41	1.093370
C16	H42	1.090253
C17	C21	1.392739
C17	C20	1.392681
C18	C22	1.359646
C18	H43	1.077162
C19	H44	1.078407
C20	C23	1.387206
C20	H45	1.083713
C21	C24	1.386875
C21	H46	1.083869
C22	H47	1.078748
C23	C25	1.385831
C23	H48	1.081827
C24	C25	1.385587
C24	H49	1.081894

Solvation input


CPCM Dielectric	-0.03107461Eh
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	-1513.52111724	Eh
Nuclear Repulsion	2321.96381943	Eh
Electronic Energy	-3835.48493666	Eh
One Electron Energy	-6680.71444863	Eh
Two Electron Energy	2845.22951197	Eh
Potential Energy	-3021.66573637	Eh
Kinetic Energy	1508.14461914	Eh
Virial Ratio	2.00356498
Dispersion correction	-0.027915457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93511	-30.39793	1.53718
y	-6.80129	8.37169	1.57040
z	-1.07781	1.49508	0.41726
μ [Debye]			5.68545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52111724	Eh
Final Single Point Energy	-1513.54903269
CPCM Dielectric	-0.03107461	Eh
Nuclear Repulsion	2321.96381943	Eh
Dispersion correction	-0.027915457	Eh

Report data

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