oxpoconazole_CONF153_octanol

Title:	oxpoconazole_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435809
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_CONF153_octanol
Cl	-4.669899	1.227588	-2.674344
O	2.525229	1.553923	0.520650
O	1.848457	-2.272940	-1.601215
N	2.325660	-0.578289	-0.171974
N	0.880340	-2.329948	0.448708
N	0.236360	-3.564484	2.151354
C	2.007058	0.329895	0.977260
C	3.251801	0.093599	-1.116462
C	3.669556	1.276541	-0.247846
C	0.505822	0.514708	1.196784
C	2.731697	-0.090084	2.252983
C	4.459125	-0.756116	-1.481773
C	2.518663	0.597616	-2.359111
C	0.135779	1.773716	1.975060
C	1.727698	-1.719703	-0.528828
C	-1.357365	1.799898	2.322327
C	-2.234168	1.670360	1.108788
C	-0.463268	-2.554483	0.277069
C	1.251624	-2.981279	1.582927
C	-2.867765	0.469681	0.801739
C	-2.380410	2.734817	0.221832
C	-0.841762	-3.298281	1.351086
C	-3.619878	0.323369	-0.355377
C	-3.127078	2.609791	-0.939335
C	-3.739918	1.398139	-1.220365
H	4.533418	1.029381	0.381548
H	3.923876	2.158077	-0.835560
H	0.112004	-0.347183	1.736655
H	0.007497	0.533961	0.224365
H	3.776276	-0.341718	2.070985
H	2.262311	-0.947634	2.727369
H	2.706227	0.726552	2.974313
H	4.214516	-1.545619	-2.188554
H	4.908068	-1.210360	-0.597908
H	5.215927	-0.121940	-1.947210
H	1.682595	1.246035	-2.092713
H	3.205310	1.178491	-2.976870
H	2.137602	-0.217112	-2.971039
H	0.698793	1.833114	2.909652
H	0.388749	2.665995	1.399454
H	-1.577687	2.734679	2.843552
H	-1.580727	0.992493	3.024151
H	-1.014285	-2.151058	-0.555931
H	2.275864	-3.016974	1.919317
H	-2.771698	-0.375697	1.472625
H	-1.902606	3.683945	0.435445
H	-1.831407	-3.654358	1.591163
H	-4.102539	-0.619489	-0.575804
H	-3.228558	3.448277	-1.615378

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	1.734361
O2	C9	1.406062
O2	C7	1.405432
O3	C15	1.212711
N4	C15	1.337060
N4	C7	1.499014
N4	C8	1.483654
N5	C19	1.359609
N5	C15	1.430381
N5	C18	1.373011
N6	C22	1.368810
N6	C19	1.301537
C7	C11	1.526091
C7	C10	1.528416
C8	C9	1.525898
C8	C13	1.528300
C8	C12	1.520888
C9	H26	1.097033
C9	H27	1.089583
C10	H28	1.090600
C10	H29	1.092839
C10	C14	1.525695
C11	H32	1.089890
C11	H31	1.086627
C11	H30	1.089765
C12	H35	1.091586
C12	H33	1.087515
C12	H34	1.090461
C13	H37	1.091112
C13	H36	1.091066
C13	H38	1.087863
C14	H39	1.092692
C14	C16	1.533218
C14	H40	1.091548
C16	H42	1.092863
C16	H41	1.092718
C16	C17	1.502744
C17	C21	1.393250
C17	C20	1.391889
C18	H43	1.077154
C18	C22	1.360149
C19	H44	1.078657
C20	C23	1.387804
C20	H45	1.083504
C21	H46	1.083869
C21	C24	1.386165
C22	H47	1.078807
C23	H48	1.081911
C23	C25	1.384826
C24	H49	1.081846
C24	C25	1.386597

Solvation input


CPCM Dielectric	-0.03085845Eh
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	-1513.52049675	Eh
Nuclear Repulsion	2468.87467977	Eh
Electronic Energy	-3982.39517652	Eh
One Electron Energy	-6974.62135146	Eh
Two Electron Energy	2992.22617495	Eh
Potential Energy	-3021.68568716	Eh
Kinetic Energy	1508.16519041	Eh
Virial Ratio	2.00355088
Dispersion correction	-0.030277453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.11568	-27.38861	1.72707
y	5.54522	-3.42304	2.12218
z	12.29035	-11.47929	0.81106
μ [Debye]			7.25382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52049675	Eh
Final Single Point Energy	-1513.5507742
CPCM Dielectric	-0.03085845	Eh
Nuclear Repulsion	2468.87467977	Eh
Dispersion correction	-0.030277453	Eh

Report data

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