bitertanol_RS_CONF83_water

Title:	bitertanol_RS_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210371
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_CONF83_water
O	3.956745	0.122775	1.346521
O	1.326486	0.266756	0.632766
N	2.249190	-1.648940	-0.326516
N	2.630808	-2.342035	0.754018
N	2.171959	-3.729297	-0.944688
C	3.828529	1.852982	-0.318879
C	3.623577	0.356826	0.001278
C	2.226381	-0.195284	-0.325456
C	3.488368	2.114646	-1.787227
C	3.004846	2.790289	0.565872
C	5.316065	2.162654	-0.111644
C	-0.014450	0.241882	0.411251
C	1.986748	-2.490568	-1.327718
C	-0.630463	-0.236215	-0.738117
C	-0.794341	0.757404	1.443415
C	2.566408	-3.578372	0.333423
C	-2.812915	0.306891	0.182724
C	-2.015073	-0.198560	-0.839353
C	-2.169742	0.787933	1.326407
C	-4.284074	0.333240	0.067594
C	-5.091350	0.103891	1.183866
C	-4.904524	0.587583	-1.157325
C	-6.473991	0.130526	1.079454
C	-6.287346	0.611940	-1.262274
C	-7.078698	0.384683	-0.144223
H	4.301025	-0.190007	-0.673348
H	1.946039	0.093451	-1.341850
H	2.419170	2.040580	-1.995005
H	3.788362	3.126581	-2.064389
H	4.009816	1.426080	-2.456370
H	3.304410	3.822840	0.374374
H	3.162389	2.600815	1.627640
H	1.935569	2.727823	0.366716
H	5.619781	2.059055	0.929937
H	5.529436	3.190115	-0.412048
H	5.950395	1.507619	-0.713701
H	3.845231	-0.820802	1.530634
H	1.677045	-2.164213	-2.308071
H	-0.074713	-0.645020	-1.569396
H	-0.315740	1.143325	2.334320
H	2.812548	-4.407268	0.977701
H	-2.470687	-0.597708	-1.736407
H	-2.748036	1.214245	2.135996
H	-4.638463	-0.117705	2.142204
H	-4.303915	0.788398	-2.035781
H	-7.079964	-0.055117	1.956593
H	-6.747193	0.818472	-2.219836
H	-8.157401	0.405519	-0.225594

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	1.405510
O1	H37	0.967817
O2	C8	1.393371
O2	C12	1.359337
N3	C8	1.453835
N3	N4	1.339241
N3	C13	1.334024
N4	C16	1.307508
N5	C16	1.346082
N5	C13	1.309757
C6	C7	1.543693
C6	C11	1.533495
C6	C9	1.529779
C6	C10	1.529635
C7	C8	1.537445
C7	H26	1.101400
C8	H27	1.093168
C9	H30	1.092604
C9	H28	1.091715
C9	H29	1.091250
C10	H31	1.092049
C10	H32	1.089987
C10	H33	1.089458
C11	H36	1.092666
C11	H35	1.091534
C11	H34	1.089893
C12	C15	1.392607
C12	C14	1.388919
C13	H38	1.078664
C14	C18	1.388817
C14	H39	1.080280
C15	C19	1.380707
C15	H40	1.082454
C16	H41	1.078308
C17	C20	1.475892
C17	C19	1.397528
C17	C18	1.391644
C18	H42	1.082409
C19	H43	1.082405
C20	C21	1.396552
C20	C22	1.396451
C21	C23	1.386834
C21	H44	1.082877
C22	C24	1.387013
C22	H45	1.082932
C23	C25	1.388399
C23	H46	1.082146
C24	C25	1.388496
C24	H47	1.082146
C25	H48	1.081968

Solvation input


CPCM Dielectric	-0.03775289Eh
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	-1090.77550901	Eh
Nuclear Repulsion	2136.63015353	Eh
Electronic Energy	-3227.40566254	Eh
One Electron Energy	-5725.96420785	Eh
Two Electron Energy	2498.55854532	Eh
Potential Energy	-2176.79886916	Eh
Kinetic Energy	1086.02336016	Eh
Virial Ratio	2.00437573
Dispersion correction	-0.023796358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10770	-13.45596	-0.34826
y	16.93665	-16.28807	0.64857
z	-5.14412	3.49881	-1.64531
μ [Debye]			4.58156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77550901	Eh
Final Single Point Energy	-1090.79930537
CPCM Dielectric	-0.03775289	Eh
Nuclear Repulsion	2136.63015353	Eh
Dispersion correction	-0.023796358	Eh

Report data

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