oxpoconazole_CONF45_octanol

Title:	oxpoconazole_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212001
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_CONF45_octanol
Cl	-3.474491	2.929006	-3.319967
O	1.547557	1.290419	0.325392
O	2.338870	-2.816418	-1.111308
N	1.580346	-0.893768	-0.180234
N	1.929616	-2.820977	1.121760
N	1.155566	-4.013642	2.801322
C	1.361717	0.049968	0.960111
C	1.490022	-0.167581	-1.471840
C	1.000649	1.190848	-0.965780
C	-0.073861	-0.071417	1.489994
C	2.397733	-0.034533	2.065747
C	2.859022	-0.007913	-2.130261
C	0.476159	-0.779473	-2.426467
C	-0.519460	1.097796	2.368193
C	1.969395	-2.170697	-0.154041
C	-2.035847	1.322341	2.303832
C	-2.469557	1.737567	0.925247
C	3.025676	-3.327966	1.774405
C	0.829959	-3.286425	1.772213
C	-2.163197	3.009618	0.444554
C	-3.107913	0.850169	0.063875
C	2.523377	-4.039079	2.819729
C	-2.472300	3.386214	-0.852569
C	-3.421148	1.205088	-1.241377
C	-3.095357	2.473284	-1.689915
H	1.371500	2.017901	-1.571055
H	-0.095489	1.251419	-0.951710
H	-0.171517	-0.995764	2.058356
H	-0.748408	-0.179506	0.637556
H	3.409982	-0.103711	1.666714
H	2.225737	-0.869695	2.739649
H	2.341861	0.873872	2.666954
H	3.287608	-0.961211	-2.429854
H	3.563573	0.493552	-1.465009
H	2.757845	0.604822	-3.027483
H	-0.477001	-0.966186	-1.928915
H	0.288360	-0.080814	-3.243867
H	0.825489	-1.711669	-2.865209
H	-0.229286	0.921351	3.406403
H	-0.023812	2.021447	2.063169
H	-2.308606	2.093440	3.028259
H	-2.561923	0.412336	2.603205
H	4.033827	-3.119926	1.457192
H	-0.171876	-3.090499	1.423597
H	-1.669474	3.725849	1.091013
H	-3.363282	-0.144798	0.408909
H	3.073776	-4.565883	3.583463
H	-2.226285	4.379152	-1.204667
H	-3.910467	0.495755	-1.895288

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	1.734501
O2	C9	1.405755
O2	C7	1.405747
O3	C15	1.212364
N4	C7	1.496270
N4	C8	1.484504
N4	C15	1.335138
N5	C15	1.432520
N5	C18	1.372709
N5	C19	1.359771
N6	C22	1.368171
N6	C19	1.301511
C7	C10	1.535055
C7	C11	1.517531
C8	C9	1.530004
C8	C12	1.527473
C8	C13	1.521066
C9	H27	1.097900
C9	H26	1.089911
C10	C14	1.528676
C10	H29	1.092404
C10	H28	1.089490
C11	H32	1.090766
C11	H30	1.090257
C11	H31	1.086840
C12	H35	1.091187
C12	H34	1.091063
C12	H33	1.087299
C13	H37	1.091575
C13	H36	1.091299
C13	H38	1.087895
C14	C16	1.534273
C14	H39	1.092343
C14	H40	1.091713
C16	C17	1.503667
C16	H42	1.092927
C16	H41	1.092605
C17	C20	1.393928
C17	C21	1.391738
C18	C22	1.360400
C18	H43	1.077160
C19	H44	1.078700
C20	C23	1.385604
C20	H45	1.083817
C21	C24	1.388440
C21	H46	1.083615
C22	H47	1.078773
C23	C25	1.386647
C23	H48	1.081861
C24	C25	1.384069
C24	H49	1.081751

Solvation input


CPCM Dielectric	-0.02982479Eh
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	-1513.51991352	Eh
Nuclear Repulsion	2476.04758307	Eh
Electronic Energy	-3989.56749660	Eh
One Electron Energy	-6988.52907831	Eh
Two Electron Energy	2998.96158172	Eh
Potential Energy	-3021.68043836	Eh
Kinetic Energy	1508.16052483	Eh
Virial Ratio	2.00355359
Dispersion correction	-0.031340996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.60219	-13.64727	-0.04508
y	-1.82448	3.74842	1.92394
z	12.01861	-11.60160	0.41700
μ [Debye]			5.00514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51991352	Eh
Final Single Point Energy	-1513.55125452
CPCM Dielectric	-0.02982479	Eh
Nuclear Repulsion	2476.04758307	Eh
Dispersion correction	-0.031340996	Eh

Report data

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