bitertanol_RR_CONF49_octanol

Title:	bitertanol_RR_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210604
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_CONF49_octanol
O	-4.571310	0.543951	0.104404
O	-1.274039	-0.548929	-0.692421
N	-2.198645	1.576882	-0.585777
N	-2.139984	2.664150	0.183226
N	-2.302778	3.237262	-1.973492
C	-3.817585	-1.603670	0.828935
C	-3.583013	-0.422113	-0.140653
C	-2.193905	0.243277	-0.009015
C	-2.729146	-2.671925	0.701799
C	-3.881525	-1.130592	2.283004
C	-5.157661	-2.245587	0.455505
C	0.055080	-0.443153	-0.424157
C	-2.298750	1.930483	-1.871502
C	0.862028	-1.422059	-0.996789
C	0.629326	0.551540	0.358043
C	-2.200688	3.635740	-0.689741
C	2.829024	-0.415359	-0.005109
C	2.227620	-1.404360	-0.787318
C	2.003150	0.552979	0.558056
C	4.288642	-0.395110	0.214629
C	4.999517	-1.579606	0.416405
C	4.992308	0.810721	0.227458
C	6.370398	-1.558708	0.626063
C	6.362880	0.831798	0.438191
C	7.058237	-0.352876	0.638815
H	-3.656534	-0.811490	-1.166713
H	-1.926946	0.381935	1.042833
H	-1.763794	-2.350302	1.093739
H	-3.020796	-3.552340	1.278421
H	-2.583370	-2.996208	-0.330097
H	-2.950861	-0.665635	2.617479
H	-4.055745	-1.985126	2.941251
H	-4.690490	-0.420185	2.454833
H	-5.991817	-1.551335	0.558385
H	-5.361319	-3.100391	1.104177
H	-5.152169	-2.613188	-0.574228
H	-4.799623	0.991978	-0.714988
H	-2.356995	1.223053	-2.684195
H	0.415222	-2.194157	-1.610513
H	0.045147	1.335152	0.820966
H	-2.171739	4.671874	-0.391540
H	2.835015	-2.167389	-1.257821
H	2.426369	1.327308	1.185540
H	4.475795	-2.527714	0.431794
H	4.469457	1.742538	0.050058
H	6.900906	-2.488172	0.788402
H	6.889663	1.777479	0.437537
H	8.127856	-0.336536	0.803179

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	1.403590
O1	H37	0.961384
O2	C8	1.393122
O2	C12	1.360041
N3	C8	1.452990
N3	C13	1.337215
N3	N4	1.333026
N4	C16	1.307572
N5	C16	1.348044
N5	C13	1.310759
C6	C7	1.546351
C6	C11	1.532094
C6	C10	1.530427
C6	C9	1.530370
C7	C8	1.545863
C7	H26	1.099918
C8	H27	1.094019
C9	H29	1.092100
C9	H30	1.091430
C9	H28	1.090396
C10	H31	1.092792
C10	H32	1.092644
C10	H33	1.090242
C11	H36	1.093394
C11	H35	1.092219
C11	H34	1.090131
C12	C14	1.391880
C12	C15	1.389608
C13	H38	1.079036
C14	C18	1.381678
C14	H39	1.082787
C15	C19	1.388308
C15	H40	1.081485
C16	H41	1.078580
C17	C20	1.476204
C17	C18	1.397018
C17	C19	1.391726
C18	H42	1.082827
C19	H43	1.082791
C20	C22	1.396187
C20	C21	1.396097
C21	C23	1.386978
C21	H44	1.083250
C22	C24	1.386838
C22	H45	1.083110
C23	C25	1.388278
C23	H46	1.082449
C24	C25	1.388245
C24	H47	1.082503
C25	H48	1.082297

Solvation input


CPCM Dielectric	-0.02992042Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.78468689	Eh
Nuclear Repulsion	2135.48762864	Eh
Electronic Energy	-3226.27231553	Eh
One Electron Energy	-5723.54199038	Eh
Two Electron Energy	2497.26967485	Eh
Potential Energy	-2176.79005707	Eh
Kinetic Energy	1086.00537019	Eh
Virial Ratio	2.00440082
Dispersion correction	-0.024308574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.25180	13.29614	0.04434
y	-15.45741	14.09073	-1.36668
z	8.29737	-8.53199	-0.23462
μ [Debye]			3.52645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78468689	Eh
Final Single Point Energy	-1090.80899546
CPCM Dielectric	-0.02992042	Eh
Nuclear Repulsion	2135.48762864	Eh
Dispersion correction	-0.024308574	Eh

Report data

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