oxpoconazole_CONF205_octanol

Title:	oxpoconazole_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212138
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_CONF205_octanol
Cl	-5.552980	1.832976	-1.981001
O	1.218840	1.282795	-0.414206
O	2.180570	-1.638120	2.346063
N	1.742934	-0.795541	0.286387
N	2.574530	-2.978517	0.553859
N	2.637805	-5.153765	0.228162
C	1.401187	0.573229	0.786083
C	1.535621	-0.884297	-1.179681
C	0.705723	0.387336	-1.365929
C	0.108171	0.531510	1.613555
C	2.565454	1.220414	1.517194
C	2.845513	-0.767252	-1.954380
C	0.729084	-2.089552	-1.641911
C	-0.288571	1.833782	2.306682
C	2.145398	-1.740715	1.137861
C	-0.713449	3.006483	1.417772
C	-1.914455	2.715397	0.560202
C	3.835013	-3.264400	0.087234
C	1.908397	-4.159392	0.643878
C	-1.833495	2.702126	-0.828788
C	-3.154551	2.455604	1.143368
C	3.845099	-4.610182	-0.115977
C	-2.943466	2.432753	-1.618345
C	-4.274886	2.184370	0.374305
C	-4.157827	2.171958	-1.007511
H	0.822815	0.817258	-2.360459
H	-0.361449	0.187243	-1.207449
H	0.227544	-0.220751	2.392703
H	-0.713695	0.178189	0.983648
H	2.682388	0.833835	2.526361
H	2.405569	2.296321	1.590815
H	3.498352	1.060910	0.975256
H	3.419394	0.109594	-1.652362
H	2.632869	-0.676659	-3.020718
H	3.474220	-1.646801	-1.830867
H	1.324724	-2.996076	-1.726627
H	-0.121124	-2.284285	-0.987421
H	0.333316	-1.880745	-2.637741
H	-1.114755	1.594609	2.981884
H	0.521671	2.169543	2.958463
H	0.114587	3.336597	0.790575
H	-0.948143	3.847600	2.076312
H	4.597592	-2.512724	-0.028220
H	0.890778	-4.218095	0.998269
H	-0.889218	2.915783	-1.313067
H	-3.258576	2.472848	2.222079
H	4.659484	-5.214096	-0.484668
H	-2.856388	2.429828	-2.696734
H	-5.227957	1.990962	0.848398

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	1.734659
O2	C7	1.406211
O2	C9	1.403892
O3	C15	1.213060
N4	C7	1.496669
N4	C8	1.483311
N4	C15	1.334293
N5	C15	1.434352
N5	C18	1.374149
N5	C19	1.358787
N6	C22	1.368018
N6	C19	1.301397
C7	C10	1.535689
C7	C11	1.519503
C8	C9	1.529859
C8	C12	1.526327
C8	C13	1.522103
C9	H27	1.097274
C9	H26	1.089786
C10	C14	1.527659
C10	H29	1.094113
C10	H28	1.089595
C11	H32	1.090613
C11	H31	1.090211
C11	H30	1.086984
C12	H34	1.091101
C12	H33	1.090602
C12	H35	1.088179
C13	H38	1.091746
C13	H37	1.090473
C13	H36	1.088003
C14	C16	1.531636
C14	H39	1.093472
C14	H40	1.092724
C16	C17	1.504185
C16	H42	1.093725
C16	H41	1.089952
C17	C21	1.394781
C17	C20	1.391411
C18	C22	1.361075
C18	H43	1.076974
C19	H44	1.079161
C20	C23	1.388524
C20	H45	1.082513
C21	C24	1.385704
C21	H46	1.083852
C22	H47	1.078827
C23	C25	1.384126
C23	H48	1.081903
C24	C25	1.386821
C24	H49	1.081903

Solvation input


CPCM Dielectric	-0.03072679Eh
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	-1513.51998997	Eh
Nuclear Repulsion	2424.81251349	Eh
Electronic Energy	-3938.33250347	Eh
One Electron Energy	-6886.17041433	Eh
Two Electron Energy	2947.83791087	Eh
Potential Energy	-3021.66679362	Eh
Kinetic Energy	1508.14680365	Eh
Virial Ratio	2.00356277
Dispersion correction	-0.030352980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.69854	-22.34067	0.35786
y	2.06702	-0.14748	1.91955
z	4.03008	-4.98255	-0.95247
μ [Debye]			5.52215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51998997	Eh
Final Single Point Energy	-1513.55034295
CPCM Dielectric	-0.03072679	Eh
Nuclear Repulsion	2424.81251349	Eh
Dispersion correction	-0.030352980	Eh

Report data

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