bitertanol_RR_CONF55_octanol

Title:	bitertanol_RR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438715
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF55_octanol
O	-4.600153	0.384522	0.057046
O	-1.241124	-0.538174	-0.677000
N	-2.266715	1.535824	-0.572758
N	-2.736845	1.711451	-1.810558
N	-2.137152	3.671441	-0.912474
C	-3.723570	-1.653956	0.936910
C	-3.546107	-0.526493	-0.105693
C	-2.194215	0.216719	0.011362
C	-5.016915	-2.400490	0.595561
C	-2.569002	-2.656990	0.886070
C	-3.833017	-1.093946	2.357204
C	0.086087	-0.396564	-0.425010
C	-1.914049	2.712675	-0.049585
C	0.627725	0.270343	0.666869
C	0.936407	-1.013671	-1.338672
C	-2.641010	3.005089	-1.970048
C	2.870472	-0.334103	-0.047035
C	2.004467	0.291674	0.844773
C	2.303813	-0.981990	-1.147881
C	4.330686	-0.327278	0.168553
C	5.104299	-1.442060	-0.161750
C	4.974063	0.784707	0.715792
C	6.475218	-1.444801	0.046613
C	6.344590	0.780496	0.928347
C	7.102127	-0.333822	0.594118
H	-3.571026	-0.983130	-1.104470
H	-1.935523	0.366695	1.062391
H	-5.891326	-1.750851	0.631402
H	-4.970565	-2.845429	-0.401677
H	-5.182604	-3.213179	1.305865
H	-2.399597	-3.042796	-0.120710
H	-2.803170	-3.511508	1.524475
H	-1.626925	-2.246655	1.252838
H	-2.915141	-0.603179	2.689822
H	-4.020687	-1.906920	3.061780
H	-4.649917	-0.379832	2.462622
H	-4.753150	0.834066	-0.780463
H	-1.512477	2.820188	0.945900
H	0.014886	0.760574	1.410430
H	0.519044	-1.518386	-2.200873
H	-2.947498	3.490387	-2.883635
H	2.396302	0.791804	1.721464
H	2.938949	-1.458112	-1.884185
H	4.630900	-2.328281	-0.566200
H	4.404792	1.672638	0.961864
H	7.053105	-2.322926	-0.211705
H	6.822705	1.655470	1.349866
H	8.171739	-0.336618	0.759254

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	1.402657
O1	H37	0.962766
O2	C12	1.358323
O2	C8	1.397171
N3	C8	1.444469
N3	C13	1.335313
N3	N4	1.335671
N4	C16	1.306951
N5	C16	1.347724
N5	C13	1.309040
C6	C7	1.545861
C6	C11	1.530629
C6	C9	1.531853
C6	C10	1.530258
C7	C8	1.547152
C7	H26	1.098496
C8	H27	1.092738
C9	H28	1.089913
C9	H29	1.092979
C9	H30	1.091993
C10	H33	1.091056
C10	H31	1.091398
C10	H32	1.092061
C11	H34	1.092695
C11	H35	1.092050
C11	H36	1.090136
C12	C15	1.392352
C12	C14	1.389365
C13	H38	1.078800
C14	C18	1.388353
C14	H39	1.081102
C15	C19	1.381016
C15	H40	1.082737
C16	H41	1.078930
C17	C20	1.476059
C17	C18	1.391719
C17	C19	1.397398
C18	H42	1.082706
C19	H43	1.082697
C20	C22	1.396394
C20	C21	1.396537
C21	H44	1.083085
C21	C23	1.386666
C22	C24	1.386918
C22	H45	1.083071
C23	H46	1.082490
C23	C25	1.388183
C24	H47	1.082521
C24	C25	1.388264
C25	H48	1.082288

Solvation input


CPCM Dielectric	-0.03010494Eh
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	-1090.78595697	Eh
Nuclear Repulsion	2133.84487270	Eh
Electronic Energy	-3224.63082967	Eh
One Electron Energy	-5720.26270471	Eh
Two Electron Energy	2495.63187503	Eh
Potential Energy	-2176.80289460	Eh
Kinetic Energy	1086.01693763	Eh
Virial Ratio	2.00439129
Dispersion correction	-0.023982872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.04943	12.48631	0.43688
y	-15.00587	14.14839	-0.85748
z	10.46489	-9.68723	0.77766
μ [Debye]			3.14495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78595697	Eh
Final Single Point Energy	-1090.80993984
CPCM Dielectric	-0.03010494	Eh
Nuclear Repulsion	2133.8448727	Eh
Dispersion correction	-0.023982872	Eh

Report data

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