oxpoconazole_CONF155_octanol

Title:	oxpoconazole_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212185
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_CONF155_octanol
Cl	-5.316855	1.877631	-2.140524
O	1.306237	1.308758	-0.319214
O	2.034784	-1.736893	2.380222
N	1.690659	-0.814433	0.336182
N	2.360752	-3.056399	0.557664
N	3.652780	-4.685906	-0.163531
C	1.419345	0.559510	0.865135
C	1.489667	-0.858283	-1.133508
C	0.754321	0.473189	-1.301919
C	0.108521	0.567707	1.664583
C	2.599541	1.121039	1.639633
C	2.811871	-0.823218	-1.894622
C	0.599388	-1.991077	-1.625453
C	-0.251957	1.880634	2.357914
C	2.010893	-1.806124	1.169688
C	-0.632407	3.065604	1.464448
C	-1.799395	2.787233	0.557169
C	1.606738	-4.202931	0.612330
C	3.592828	-3.414037	0.106133
C	-1.675524	2.845682	-0.827282
C	-3.047013	2.457705	1.086474
C	2.417421	-5.188552	0.140266
C	-2.748987	2.572446	-1.664721
C	-4.130723	2.179705	0.269205
C	-3.969702	2.234285	-1.107150
H	0.919313	0.917884	-2.282691
H	-0.326404	0.342520	-1.169051
H	0.181027	-0.195551	2.438734
H	-0.713878	0.255131	1.014408
H	3.535046	0.928736	1.113576
H	2.670906	0.699041	2.638784
H	2.493751	2.201192	1.741967
H	3.443498	0.005564	-1.573019
H	2.617915	-0.702071	-2.961262
H	3.375850	-1.746775	-1.780004
H	-0.276383	-2.122058	-0.988901
H	0.241337	-1.740545	-2.625803
H	1.119031	-2.943481	-1.706266
H	-1.092627	1.665215	3.022769
H	0.560202	2.190914	3.019617
H	0.221424	3.394791	0.873379
H	-0.886946	3.901798	2.121394
H	0.583423	-4.207502	0.948839
H	4.402861	-2.706088	0.020422
H	-0.724759	3.114144	-1.270270
H	-3.185892	2.419139	2.160600
H	2.175658	-6.230930	0.002812
H	-2.627619	2.622970	-2.738609
H	-5.088992	1.926382	0.702636

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	1.734902
O2	C7	1.406004
O2	C9	1.403031
O3	C15	1.212747
N4	C7	1.497038
N4	C8	1.484018
N4	C15	1.334441
N5	C15	1.435327
N5	C18	1.373339
N5	C19	1.360072
N6	C22	1.367866
N6	C19	1.301524
C7	C10	1.535397
C7	C11	1.519218
C8	C9	1.530331
C8	C12	1.526023
C8	C13	1.522442
C9	H27	1.096674
C9	H26	1.089445
C10	C14	1.527884
C10	H29	1.093970
C10	H28	1.089555
C11	H30	1.090360
C11	H32	1.090135
C11	H31	1.086958
C12	H34	1.090879
C12	H33	1.090532
C12	H35	1.088194
C13	H37	1.091635
C13	H36	1.090564
C13	H38	1.087949
C14	C16	1.532050
C14	H39	1.093235
C14	H40	1.092578
C16	C17	1.504163
C16	H42	1.093430
C16	H41	1.089382
C17	C21	1.394741
C17	C20	1.391210
C18	C22	1.360698
C18	H43	1.077234
C19	H44	1.079209
C20	C23	1.388627
C20	H45	1.082712
C21	C24	1.385511
C21	H46	1.083753
C22	H47	1.078840
C23	C25	1.383974
C23	H48	1.081905
C24	C25	1.386816
C24	H49	1.081811

Solvation input


CPCM Dielectric	-0.03036668Eh
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	-1513.51972616	Eh
Nuclear Repulsion	2433.83247695	Eh
Electronic Energy	-3947.35220311	Eh
One Electron Energy	-6904.19087948	Eh
Two Electron Energy	2956.83867637	Eh
Potential Energy	-3021.67058419	Eh
Kinetic Energy	1508.15085803	Eh
Virial Ratio	2.00355990
Dispersion correction	-0.030553123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97677	-20.62380	-0.64703
y	1.31896	0.25390	1.57286
z	5.54367	-6.16535	-0.62168
μ [Debye]			4.60271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51972616	Eh
Final Single Point Energy	-1513.55027928
CPCM Dielectric	-0.03036668	Eh
Nuclear Repulsion	2433.83247695	Eh
Dispersion correction	-0.030553123	Eh

Report data

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