oxpoconazole_CONF335_octanol

Title:	oxpoconazole_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212055
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_CONF335_octanol
Cl	-5.665475	2.818974	2.039164
O	2.096589	1.139898	1.148735
O	3.758754	-2.275268	-1.189700
N	2.584195	-0.582939	-0.237574
N	1.586674	-2.673207	-0.665236
N	0.427688	-4.509024	-0.306484
C	1.577258	-0.114232	0.763724
C	3.684454	0.399283	-0.374286
C	2.968123	1.632332	0.160781
C	0.158799	0.056509	0.212315
C	1.556148	-0.985645	2.012207
C	4.879109	0.048956	0.511253
C	4.108441	0.624583	-1.817939
C	0.016873	0.878588	-1.061471
C	2.740987	-1.826430	-0.710152
C	-1.383868	0.775373	-1.672701
C	-2.467716	1.278305	-0.761189
C	0.503345	-2.619998	-1.509667
C	1.501528	-3.848568	0.013615
C	-3.304587	0.400867	-0.078597
C	-2.642939	2.645478	-0.555629
C	-0.201052	-3.756727	-1.261513
C	-4.288858	0.862640	0.784193
C	-3.619813	3.127603	0.301143
C	-4.437312	2.227013	0.966963
H	3.656506	2.341309	0.622499
H	2.429635	2.156672	-0.636998
H	-0.418512	0.522820	1.015456
H	-0.293077	-0.926369	0.071277
H	1.041516	-1.929716	1.848249
H	1.019349	-0.464853	2.805813
H	2.564787	-1.195925	2.368826
H	5.644557	0.820074	0.411679
H	5.330804	-0.899827	0.229647
H	4.600606	-0.002610	1.564709
H	4.729173	-0.179323	-2.206164
H	3.244007	0.742753	-2.473125
H	4.692008	1.545443	-1.875674
H	0.238623	1.929795	-0.861785
H	0.738740	0.550733	-1.815146
H	-1.587879	-0.264736	-1.941559
H	-1.397891	1.343165	-2.606192
H	0.351128	-1.814402	-2.207855
H	2.245188	-4.147404	0.736640
H	-3.195793	-0.667792	-0.220662
H	-2.010661	3.355014	-1.076702
H	-1.122741	-4.073813	-1.723668
H	-4.929854	0.162504	1.302993
H	-3.742765	4.192965	0.442905

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	1.734479
O2	C7	1.410950
O2	C9	1.406455
O3	C15	1.211310
N4	C7	1.495395
N4	C8	1.481223
N4	C15	1.339471
N5	C15	1.432301
N5	C18	1.374590
N5	C19	1.359986
N6	C22	1.368702
N6	C19	1.300691
C7	C10	1.531414
C7	C11	1.522667
C8	C12	1.527779
C8	C9	1.523101
C8	C13	1.521400
C9	H27	1.096063
C9	H26	1.090735
C10	C14	1.522658
C10	H28	1.093512
C10	H29	1.090932
C11	H31	1.090499
C11	H32	1.090297
C11	H30	1.087657
C12	H33	1.091077
C12	H35	1.090868
C12	H34	1.087897
C13	H38	1.091727
C13	H37	1.091091
C13	H36	1.087332
C14	C16	1.531774
C14	H40	1.093895
C14	H39	1.092741
C16	C17	1.502838
C16	H41	1.093495
C16	H42	1.092698
C17	C21	1.393600
C17	C20	1.391468
C18	C22	1.360113
C18	H43	1.076857
C19	H44	1.079397
C20	C23	1.387959
C20	H45	1.083536
C21	C24	1.385924
C21	H46	1.083851
C22	H47	1.078722
C23	C25	1.384542
C23	H48	1.081767
C24	C25	1.386609
C24	H49	1.081762

Solvation input


CPCM Dielectric	-0.03118042Eh
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	-1513.51902190	Eh
Nuclear Repulsion	2418.87901951	Eh
Electronic Energy	-3932.39804141	Eh
One Electron Energy	-6874.12598187	Eh
Two Electron Energy	2941.72794046	Eh
Potential Energy	-3021.67566758	Eh
Kinetic Energy	1508.15664567	Eh
Virial Ratio	2.00355558
Dispersion correction	-0.030092845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21984	-29.38918	0.83067
y	-0.81043	2.99243	2.18200
z	-8.55244	7.96861	-0.58383
μ [Debye]			6.11723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5190219	Eh
Final Single Point Energy	-1513.54911475
CPCM Dielectric	-0.03118042	Eh
Nuclear Repulsion	2418.87901951	Eh
Dispersion correction	-0.030092845	Eh

Report data

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