oxpoconazole_CONF257_octanol

Title:	oxpoconazole_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212109
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_CONF257_octanol
Cl	-6.460597	3.746881	1.180482
O	2.130656	1.016627	0.791202
O	4.390423	-2.490020	-0.706404
N	2.929607	-0.823584	-0.228382
N	2.246381	-3.075671	-0.239983
N	0.656294	-4.486621	-0.810915
C	1.707475	-0.278627	0.441777
C	3.910887	0.260554	-0.476332
C	3.014098	1.466129	-0.206260
C	0.524733	-0.207342	-0.532935
C	1.356087	-0.984978	1.740767
C	5.056568	0.226958	0.533593
C	4.424769	0.285562	-1.907794
C	-0.661794	0.590451	-0.005476
C	3.282927	-2.099927	-0.404765
C	-1.792292	0.654328	-1.034438
C	-2.974695	1.420826	-0.515168
C	2.240778	-4.061826	0.715967
C	1.286731	-3.399653	-1.148322
C	-4.007074	0.773940	0.158977
C	-3.044448	2.805332	-0.648869
C	1.235292	-4.904328	0.356908
C	-5.080795	1.478229	0.683438
C	-4.108837	3.528462	-0.131629
C	-5.121546	2.854919	0.532706
H	3.570206	2.322827	0.174380
H	2.480215	1.783673	-1.111031
H	0.187807	-1.218839	-0.760018
H	0.858144	0.219677	-1.483850
H	0.817496	-1.916000	1.582341
H	0.709925	-0.339750	2.335835
H	2.248435	-1.189323	2.332946
H	5.665220	-0.668718	0.432621
H	4.686140	0.276609	1.558671
H	5.708203	1.087489	0.374224
H	3.610436	0.174758	-2.625229
H	4.902444	1.248478	-2.098384
H	5.163172	-0.489249	-2.101526
H	-1.047850	0.137679	0.911882
H	-0.354230	1.606345	0.253461
H	-2.098919	-0.360413	-1.301734
H	-1.422041	1.120151	-1.951619
H	2.917618	-4.058618	1.553884
H	1.120464	-2.819588	-2.042777
H	-3.980118	-0.302848	0.277785
H	-2.256381	3.336063	-1.170198
H	0.897963	-5.787768	0.875931
H	-5.874923	0.956018	1.200104
H	-4.146054	4.603245	-0.249241

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	1.734436
O2	C7	1.406721
O2	C9	1.406219
O3	C15	1.212314
N4	C7	1.496562
N4	C8	1.483154
N4	C15	1.336038
N5	C15	1.433059
N5	C18	1.373453
N5	C19	1.360504
N6	C22	1.368769
N6	C19	1.301074
C7	C10	1.534283
C7	C11	1.519796
C8	C12	1.527633
C8	C9	1.526624
C8	C13	1.521113
C9	H27	1.097486
C9	H26	1.089988
C10	C14	1.523986
C10	H29	1.094416
C10	H28	1.090051
C11	H32	1.090283
C11	H31	1.089931
C11	H30	1.087190
C12	H35	1.091119
C12	H34	1.091085
C12	H33	1.087607
C13	H37	1.091652
C13	H36	1.090930
C13	H38	1.087705
C14	C16	1.529990
C14	H39	1.093429
C14	H40	1.092559
C16	C17	1.501745
C16	H42	1.093297
C16	H41	1.093237
C17	C21	1.392695
C17	C20	1.392386
C18	C22	1.360050
C18	H43	1.077139
C19	H44	1.078967
C20	C23	1.387069
C20	H45	1.083658
C21	C24	1.386859
C21	H46	1.083748
C22	H47	1.078722
C23	C25	1.385517
C23	H48	1.081798
C24	C25	1.385850
C24	H49	1.081839

Solvation input


CPCM Dielectric	-0.03237840Eh
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	-1513.52291879	Eh
Nuclear Repulsion	2333.42795366	Eh
Electronic Energy	-3846.95087245	Eh
One Electron Energy	-6703.39038724	Eh
Two Electron Energy	2856.43951479	Eh
Potential Energy	-3021.67876813	Eh
Kinetic Energy	1508.15584934	Eh
Virial Ratio	2.00355870
Dispersion correction	-0.027474753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.86039	-30.89059	0.96979
y	-5.14902	6.82366	1.67465
z	-4.43665	4.48007	0.04342
μ [Debye]			4.92009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52291879	Eh
Final Single Point Energy	-1513.55039354
CPCM Dielectric	-0.0323784	Eh
Nuclear Repulsion	2333.42795366	Eh
Dispersion correction	-0.027474753	Eh

Report data

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