bitertanol_RS_CONF2_water

Title:	bitertanol_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210412
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RS_CONF2_water
O	3.996203	0.147958	1.305352
O	1.367114	0.432908	0.563239
N	2.197126	-1.636795	-0.083849
N	2.242733	-2.500485	-1.102902
N	2.137406	-3.591629	0.854596
C	3.937919	1.767280	-0.565639
C	3.659895	0.335628	-0.048284
C	2.246869	-0.200397	-0.312341
C	3.651628	1.826701	-2.067198
C	3.127242	2.852920	0.145749
C	5.428178	2.048692	-0.346610
C	0.022244	0.351420	0.368682
C	2.138333	-2.298270	1.073658
C	-0.758212	1.068039	1.270768
C	-0.587922	-0.377730	-0.643971
C	2.207394	-3.654252	-0.488831
C	-2.773935	0.323301	0.153318
C	-2.135416	1.052477	1.159446
C	-1.972839	-0.383252	-0.739329
C	-4.245444	0.297540	0.042181
C	-4.912960	-0.873975	-0.321573
C	-5.004626	1.441324	0.297699
C	-6.295481	-0.900618	-0.428908
C	-6.387446	1.414429	0.191244
C	-7.039363	0.243639	-0.173079
H	4.325171	-0.325301	-0.614586
H	1.974875	-0.055680	-1.361019
H	2.587181	1.756471	-2.298172
H	3.999123	2.776450	-2.477039
H	4.166203	1.030402	-2.610429
H	3.463755	3.834560	-0.192687
H	3.261442	2.837024	1.229732
H	2.059683	2.792396	-0.061509
H	5.697271	2.050484	0.709876
H	5.688709	3.028236	-0.750895
H	6.055134	1.308968	-0.849762
H	3.472066	0.746382	1.849828
H	2.084286	-1.820824	2.038657
H	-0.283227	1.631095	2.064021
H	-0.023648	-0.944718	-1.371365
H	2.224494	-4.583659	-1.036508
H	-2.719285	1.604061	1.885240
H	-2.425759	-0.945174	-1.546055
H	-4.350644	-1.781467	-0.503642
H	-4.512595	2.368948	0.563274
H	-6.792406	-1.821409	-0.705661
H	-6.956070	2.314332	0.386356
H	-8.117934	0.222935	-0.256344

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.407357
O1	H37	0.963994
O2	C8	1.393443
O2	C12	1.361311
N3	C8	1.455308
N3	N4	1.336604
N3	C13	1.334477
N4	C16	1.307482
N5	C16	1.346706
N5	C13	1.311780
C6	C7	1.547443
C6	C11	1.532331
C6	C10	1.530322
C6	C9	1.529762
C7	C8	1.534174
C7	H26	1.095499
C8	H27	1.093000
C9	H30	1.092694
C9	H28	1.091480
C9	H29	1.091213
C10	H32	1.092374
C10	H31	1.091511
C10	H33	1.089175
C11	H36	1.092441
C11	H35	1.091251
C11	H34	1.090219
C12	C14	1.391551
C12	C15	1.389039
C13	H38	1.078007
C14	C18	1.381783
C14	H39	1.082540
C15	C19	1.388207
C15	H40	1.081195
C16	H41	1.078907
C17	C20	1.475925
C17	C18	1.397032
C17	C19	1.392045
C18	H42	1.082555
C19	H43	1.082451
C20	C21	1.396546
C20	C22	1.396384
C21	C23	1.386937
C21	H44	1.083001
C22	C24	1.387172
C22	H45	1.083102
C23	C25	1.388572
C23	H46	1.082304
C24	C25	1.388696
C24	H47	1.082233
C25	H48	1.081978

Solvation input


CPCM Dielectric	-0.03275870Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77654968	Eh
Nuclear Repulsion	2139.90945837	Eh
Electronic Energy	-3230.68600806	Eh
One Electron Energy	-5732.17650187	Eh
Two Electron Energy	2501.49049382	Eh
Potential Energy	-2176.79191129	Eh
Kinetic Energy	1086.01536161	Eh
Virial Ratio	2.00438409
Dispersion correction	-0.024287144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.78951	-14.16510	-0.37559
y	17.17795	-15.17818	1.99977
z	-5.65057	5.27643	-0.37414
μ [Debye]			5.25858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77654968	Eh
Final Single Point Energy	-1090.80083683
CPCM Dielectric	-0.0327587	Eh
Nuclear Repulsion	2139.90945837	Eh
Dispersion correction	-0.024287144	Eh

Report data

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