oxpoconazole_CONF245_octanol

Title:	oxpoconazole_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212116
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_CONF245_octanol
Cl	-5.569905	3.123888	1.748030
O	2.118013	1.321748	0.869722
O	3.722223	-2.424449	-0.944167
N	2.571083	-0.607075	-0.222200
N	1.599730	-2.749225	-0.203895
N	-0.243884	-3.884878	-0.600885
C	1.591449	0.022690	0.714058
C	3.642149	0.349872	-0.585129
C	2.929553	1.648628	-0.231625
C	0.156579	0.098093	0.181088
C	1.604123	-0.624612	2.092457
C	4.884384	0.168234	0.285485
C	3.991850	0.328223	-2.065664
C	-0.030428	0.651643	-1.225147
C	2.728253	-1.911422	-0.479445
C	-1.456848	0.451457	-1.747838
C	-2.500149	1.109994	-0.889707
C	1.586725	-3.792991	0.689725
C	0.483618	-2.873060	-0.972145
C	-2.684647	2.490491	-0.930494
C	-3.285731	0.369371	-0.011434
C	0.428930	-4.462339	0.442463
C	-3.622395	3.117414	-0.125015
C	-4.229223	0.977428	0.804376
C	-4.389499	2.351304	0.739436
H	3.624622	2.434907	0.064553
H	2.341504	2.020478	-1.078037
H	-0.392055	0.720197	0.893298
H	-0.303817	-0.888468	0.256278
H	1.072356	0.017316	2.795724
H	2.621939	-0.759199	2.459881
H	1.101638	-1.589378	2.100544
H	5.618839	0.936302	0.038454
H	5.355787	-0.799518	0.125329
H	4.651563	0.264642	1.346951
H	4.539082	1.239647	-2.313209
H	4.622607	-0.514998	-2.336365
H	3.095549	0.304886	-2.687724
H	0.207324	1.717763	-1.248251
H	0.656486	0.169264	-1.926767
H	-1.671366	-0.617931	-1.823950
H	-1.512684	0.848557	-2.764087
H	2.370301	-3.943812	1.413520
H	0.275847	-2.206400	-1.795002
H	-2.091322	3.094529	-1.607101
H	-3.167618	-0.706477	0.040536
H	0.043481	-5.326646	0.960111
H	-3.754947	4.189874	-0.175431
H	-4.830623	0.382195	1.478335

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	1.734216
O2	C7	1.410338
O2	C9	1.406561
O3	C15	1.211255
N4	C7	1.494278
N4	C8	1.481434
N4	C15	1.338730
N5	C15	1.432273
N5	C18	1.374108
N5	C19	1.360606
N6	C22	1.369202
N6	C19	1.300334
C7	C10	1.532512
C7	C11	1.522874
C8	C12	1.527779
C8	C9	1.522999
C8	C13	1.521428
C9	H27	1.095668
C9	H26	1.090448
C10	C14	1.522789
C10	H28	1.093278
C10	H29	1.091293
C11	H30	1.090611
C11	H31	1.090442
C11	H32	1.087810
C12	H33	1.091044
C12	H35	1.090968
C12	H34	1.088308
C13	H36	1.091529
C13	H38	1.091265
C13	H37	1.087270
C14	C16	1.532304
C14	H40	1.093989
C14	H39	1.092553
C16	C17	1.502843
C16	H41	1.093344
C16	H42	1.092505
C17	C20	1.393368
C17	C21	1.391770
C18	C22	1.360020
C18	H43	1.077320
C19	H44	1.079212
C20	C23	1.386074
C20	H45	1.083833
C21	C24	1.387608
C21	H46	1.083559
C22	H47	1.078683
C23	C25	1.386596
C23	H48	1.081796
C24	C25	1.384717
C24	H49	1.081760

Solvation input


CPCM Dielectric	-0.03049935Eh
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	-1513.51908475	Eh
Nuclear Repulsion	2421.48130353	Eh
Electronic Energy	-3935.00038828	Eh
One Electron Energy	-6879.58412776	Eh
Two Electron Energy	2944.58373948	Eh
Potential Energy	-3021.67670760	Eh
Kinetic Energy	1508.15762285	Eh
Virial Ratio	2.00355497
Dispersion correction	-0.030065165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.68566	-29.35455	1.33112
y	-3.22437	4.80207	1.57770
z	-7.82230	7.74088	-0.08142
μ [Debye]			5.25092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51908475	Eh
Final Single Point Energy	-1513.54914991
CPCM Dielectric	-0.03049935	Eh
Nuclear Repulsion	2421.48130353	Eh
Dispersion correction	-0.030065165	Eh

Report data

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