bitertanol_RR_CONF93_octanol

Title:	bitertanol_RR_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210573
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_CONF93_octanol
O	-2.775461	-0.700113	-1.781615
O	-0.850841	1.007778	-0.626006
N	-2.916676	1.587835	0.091090
N	-3.664253	1.811258	-0.996008
N	-4.107996	3.330614	0.579775
C	-3.535122	-1.522922	0.422084
C	-2.449199	-0.807427	-0.422504
C	-1.938327	0.535093	0.136082
C	-3.046239	-1.684903	1.863444
C	-4.892252	-0.817379	0.423567
C	-3.719425	-2.918268	-0.183832
C	0.403782	0.554766	-0.390598
C	-3.187986	2.510652	1.020209
C	0.759515	-0.337488	0.615081
C	1.391085	1.059655	-1.234836
C	-4.364483	2.861426	-0.657820
C	3.089657	-0.207543	-0.060238
C	2.089772	-0.703772	0.770324
C	2.708702	0.681990	-1.068480
C	4.500184	-0.604811	0.115080
C	5.322953	-0.827975	-0.990679
C	5.046582	-0.764432	1.390074
C	6.649837	-1.196633	-0.826896
C	6.372935	-1.135148	1.553976
C	7.181136	-1.351882	0.446217
H	-1.576507	-1.471063	-0.382559
H	-1.658882	0.430617	1.186795
H	-3.726691	-2.330295	2.421858
H	-2.057040	-2.148793	1.910001
H	-3.001034	-0.739525	2.408039
H	-5.262591	-0.625221	-0.584514
H	-4.886181	0.126004	0.970507
H	-5.631803	-1.453425	0.914854
H	-4.109522	-2.874597	-1.200800
H	-4.424114	-3.501116	0.412430
H	-2.778477	-3.473550	-0.211540
H	-3.375886	0.051005	-1.900464
H	-2.700989	2.537454	1.982543
H	0.032311	-0.771479	1.287924
H	1.119469	1.759758	-2.014854
H	-5.087417	3.303404	-1.325123
H	2.336033	-1.414250	1.549430
H	3.456005	1.108982	-1.725570
H	4.919803	-0.733014	-1.991480
H	4.436902	-0.577300	2.265650
H	7.268344	-1.369867	-1.698244
H	6.777895	-1.246431	2.551700
H	8.216641	-1.639466	0.574119

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	1.401837
O1	H37	0.968924
O2	C8	1.409551
O2	C12	1.354517
N3	C8	1.437865
N3	N4	1.338122
N3	C13	1.337334
N4	C16	1.306731
N5	C16	1.348171
N5	C13	1.308716
C6	C7	1.550642
C6	C11	1.532349
C6	C9	1.530609
C6	C10	1.529573
C7	C8	1.541223
C7	H26	1.097087
C8	H27	1.092247
C9	H29	1.093561
C9	H30	1.091955
C9	H28	1.091500
C10	H33	1.092178
C10	H31	1.091010
C10	H32	1.090482
C11	H36	1.092927
C11	H35	1.091708
C11	H34	1.090095
C12	C15	1.393707
C12	C14	1.390702
C13	H38	1.078875
C14	C18	1.388470
C14	H39	1.081615
C15	C19	1.380732
C15	H40	1.082750
C16	H41	1.078551
C17	C20	1.475854
C17	C19	1.397479
C17	C18	1.391347
C18	H42	1.082788
C19	H43	1.082844
C20	C22	1.396295
C20	C21	1.396228
C21	C23	1.386851
C21	H44	1.083121
C22	C24	1.386905
C22	H45	1.083218
C23	C25	1.388235
C23	H46	1.082501
C24	C25	1.388270
C24	H47	1.082511
C25	H48	1.082282

Solvation input


CPCM Dielectric	-0.03191503Eh
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	-1090.78424655	Eh
Nuclear Repulsion	2128.53041950	Eh
Electronic Energy	-3219.31466605	Eh
One Electron Energy	-5709.50217524	Eh
Two Electron Energy	2490.18750919	Eh
Potential Energy	-2176.79205930	Eh
Kinetic Energy	1086.00781275	Eh
Virial Ratio	2.00439816
Dispersion correction	-0.024378079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18247	11.53220	0.34973
y	-16.07164	15.38269	-0.68895
z	6.94029	-5.34654	1.59375
μ [Debye]			4.50192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78424655	Eh
Final Single Point Energy	-1090.80862463
CPCM Dielectric	-0.03191503	Eh
Nuclear Repulsion	2128.5304195	Eh
Dispersion correction	-0.024378079	Eh

Report data

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