bitertanol_RR_CONF8_water

Title:	bitertanol_RR_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210521
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_RR_CONF8_water
O	-4.569415	0.483487	-0.349626
O	-1.250873	-0.677312	-0.607083
N	-2.130861	1.469582	-0.505169
N	-2.258036	2.536848	0.286305
N	-2.151139	3.157663	-1.865492
C	-3.970935	-1.611878	0.780127
C	-3.584160	-0.513351	-0.237894
C	-2.196483	0.125467	0.031538
C	-4.263957	-1.015996	2.159885
C	-5.228753	-2.313161	0.260861
C	-2.859871	-2.654330	0.919150
C	0.076496	-0.532083	-0.335553
C	-2.082702	1.851089	-1.781765
C	0.915221	-1.446191	-0.966557
C	0.616643	0.442755	0.493369
C	-2.260991	3.522057	-0.573504
C	2.852090	-0.389286	0.029632
C	2.282367	-1.373032	-0.782297
C	1.993325	0.503646	0.664005
C	4.315328	-0.289317	0.194341
C	4.942046	0.957878	0.232752
C	5.106611	-1.434212	0.304691
C	6.317689	1.057654	0.377888
C	6.482516	-1.334406	0.450397
C	7.094109	-0.088303	0.487449
H	-3.521448	-0.973997	-1.229785
H	-1.999231	0.223283	1.104151
H	-3.411558	-0.477537	2.579274
H	-5.121954	-0.339694	2.160186
H	-4.508504	-1.813921	2.862622
H	-6.071906	-1.629276	0.160427
H	-5.531180	-3.106657	0.946352
H	-5.052393	-2.772084	-0.714419
H	-1.961390	-2.259436	1.395746
H	-2.573688	-3.079879	-0.043866
H	-3.212099	-3.474889	1.546625
H	-4.779095	0.834090	0.522554
H	-1.988168	1.165590	-2.608899
H	0.491783	-2.205775	-1.611169
H	0.003720	1.165814	1.013047
H	-2.339876	4.549340	-0.255194
H	2.915830	-2.081666	-1.300527
H	2.394241	1.265515	1.320224
H	4.352478	1.859986	0.125800
H	4.643580	-2.413240	0.295487
H	6.784175	2.033948	0.395403
H	7.077574	-2.233585	0.542142
H	8.167480	-0.010863	0.599408

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	1.406022
O1	H37	0.963113
O2	C8	1.395159
O2	C12	1.362618
N3	C8	1.448795
N3	N4	1.334789
N3	C13	1.333253
N4	C16	1.307638
N5	C16	1.346879
N5	C13	1.311041
C6	C7	1.546843
C6	C9	1.531231
C6	C10	1.530863
C6	C11	1.529868
C7	C8	1.551235
C7	H26	1.095434
C8	H27	1.094977
C9	H29	1.092494
C9	H28	1.091975
C9	H30	1.091021
C10	H33	1.092192
C10	H32	1.091328
C10	H31	1.090272
C11	H36	1.091378
C11	H35	1.091051
C11	H34	1.091033
C12	C14	1.391840
C12	C15	1.388949
C13	H38	1.078423
C14	C18	1.381446
C14	H39	1.082494
C15	C19	1.388552
C15	H40	1.080997
C16	H41	1.078357
C17	C20	1.475869
C17	C18	1.396986
C17	C19	1.391846
C18	H42	1.082589
C19	H43	1.082498
C20	C21	1.396333
C20	C22	1.396098
C21	C23	1.386872
C21	H44	1.082972
C22	C24	1.387194
C22	H45	1.083041
C23	C25	1.388542
C23	H46	1.082158
C24	C25	1.388593
C24	H47	1.082143
C25	H48	1.081969

Solvation input


CPCM Dielectric	-0.03341607Eh
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	-1090.77361500	Eh
Nuclear Repulsion	2135.41143562	Eh
Electronic Energy	-3226.18505062	Eh
One Electron Energy	-5723.40515919	Eh
Two Electron Energy	2497.22010856	Eh
Potential Energy	-2176.79357483	Eh
Kinetic Energy	1086.01995983	Eh
Virial Ratio	2.00437713
Dispersion correction	-0.024282888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.33507	14.46382	0.12875
y	-14.94595	13.35282	-1.59314
z	9.30742	-8.15917	1.14825
μ [Debye]			5.00234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.773615	Eh
Final Single Point Energy	-1090.79789789
CPCM Dielectric	-0.03341607	Eh
Nuclear Repulsion	2135.41143562	Eh
Dispersion correction	-0.024282888	Eh

Report data

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