oxpoconazole_CONF290_octanol

Title:	oxpoconazole_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212084
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_CONF290_octanol
Cl	-6.482851	4.670608	0.690308
O	1.759172	0.891054	0.768064
O	1.077391	-3.161049	0.376845
N	2.250126	-1.230299	0.185041
N	3.233295	-3.302493	-0.326659
N	4.376165	-4.731229	-1.548505
C	1.152260	-0.376786	0.728848
C	3.373644	-0.388063	-0.298243
C	2.654660	0.962907	-0.311655
C	-0.053595	-0.369689	-0.221941
C	0.782431	-0.745563	2.155595
C	4.529133	-0.344037	0.697247
C	3.866184	-0.720373	-1.699376
C	-1.132584	0.634972	0.167019
C	2.092701	-2.553470	0.109919
C	-2.265707	0.660001	-0.860829
C	-3.333186	1.652349	-0.498058
C	4.312540	-3.684663	0.432584
C	3.311043	-3.985331	-1.498786
C	-4.409292	1.285780	0.306228
C	-3.251394	2.977045	-0.919888
C	5.006275	-4.558949	-0.346729
C	-5.380109	2.204109	0.677781
C	-4.211492	3.911010	-0.560066
C	-5.271918	3.513842	0.238603
H	3.337181	1.797809	-0.154476
H	2.134889	1.126410	-1.264379
H	-0.486118	-1.369787	-0.256289
H	0.289576	-0.152282	-1.238433
H	0.223729	0.069964	2.614601
H	1.675334	-0.914766	2.758213
H	0.161843	-1.636893	2.198674
H	4.191119	-0.075541	1.698623
H	5.257134	0.403367	0.378212
H	5.055724	-1.294215	0.756899
H	4.556406	-1.561583	-1.722498
H	3.040591	-0.921204	-2.383114
H	4.410334	0.142065	-2.089234
H	-1.550322	0.385800	1.146160
H	-0.706225	1.637364	0.254779
H	-2.702438	-0.338732	-0.943645
H	-1.855728	0.903808	-1.844545
H	4.467539	-3.339403	1.440602
H	2.571952	-3.874001	-2.277266
H	-4.500634	0.261840	0.649058
H	-2.425790	3.292186	-1.547111
H	5.919409	-5.078186	-0.100868
H	-6.211145	1.897322	1.298791
H	-4.132037	4.934042	-0.902773

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	1.734504
O2	C7	1.406164
O2	C9	1.404583
O3	C15	1.212953
N4	C7	1.493158
N4	C8	1.484998
N4	C15	1.334619
N5	C15	1.432686
N5	C18	1.373781
N5	C19	1.358747
N6	C22	1.367839
N6	C19	1.301277
C7	C10	1.535622
C7	C11	1.519334
C8	C9	1.530437
C8	C12	1.525809
C8	C13	1.521906
C9	H27	1.097533
C9	H26	1.089771
C10	C14	1.524746
C10	H29	1.094663
C10	H28	1.090161
C11	H31	1.090437
C11	H30	1.089917
C11	H32	1.086947
C12	H34	1.091046
C12	H33	1.090457
C12	H35	1.087977
C13	H38	1.091736
C13	H37	1.090612
C13	H36	1.088382
C14	C16	1.530054
C14	H39	1.093302
C14	H40	1.092828
C16	C17	1.501955
C16	H42	1.093262
C16	H41	1.093188
C17	C21	1.392641
C17	C20	1.392571
C18	C22	1.361240
C18	H43	1.076722
C19	H44	1.079204
C20	C23	1.387035
C20	H45	1.083665
C21	C24	1.386921
C21	H46	1.083672
C22	H47	1.078827
C23	C25	1.385635
C23	H48	1.081847
C24	C25	1.385683
C24	H49	1.081830

Solvation input


CPCM Dielectric	-0.03288293Eh
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	-1513.52355992	Eh
Nuclear Repulsion	2304.09279434	Eh
Electronic Energy	-3817.61635426	Eh
One Electron Energy	-6644.83758738	Eh
Two Electron Energy	2827.22123312	Eh
Potential Energy	-3021.67603167	Eh
Kinetic Energy	1508.15247174	Eh
Virial Ratio	2.00356137
Dispersion correction	-0.027187031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.24227	-28.96121	1.28106
y	-9.63417	11.28134	1.64717
z	-2.18636	2.11635	-0.07001
μ [Debye]			5.30694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52355992	Eh
Final Single Point Energy	-1513.55074696
CPCM Dielectric	-0.03288293	Eh
Nuclear Repulsion	2304.09279434	Eh
Dispersion correction	-0.027187031	Eh

Report data

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