bitertanol_RS_CONF66_octanol

Title:	bitertanol_RS_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210445
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_CONF66_octanol
O	3.196470	2.321713	0.913492
O	1.094172	0.769550	0.899047
N	2.089378	-0.991081	-0.229219
N	2.355488	-1.829466	0.775653
N	1.860868	-2.967722	-1.089032
C	4.649052	0.927297	-0.354665
C	3.409278	0.976148	0.568167
C	2.091964	0.437814	-0.032112
C	5.830392	1.500430	0.439068
C	5.020718	-0.505687	-0.748164
C	4.445282	1.760474	-1.622065
C	-0.219058	0.574923	0.610045
C	1.787215	-1.684772	-1.333294
C	-1.078283	0.515287	1.703190
C	-0.739985	0.463518	-0.673270
C	2.208507	-3.000439	0.214595
C	-2.981447	0.218485	0.232742
C	-2.436768	0.346708	1.512588
C	-2.104559	0.282442	-0.847386
C	-4.431527	0.026096	0.031463
C	-5.187843	-0.729393	0.930288
C	-5.084051	0.595446	-1.064445
C	-6.550386	-0.907216	0.740634
C	-6.445272	0.413854	-1.256739
C	-7.185883	-0.337402	-0.354213
H	3.631521	0.372483	1.460105
H	1.904919	0.897629	-1.006987
H	5.677220	2.538013	0.732904
H	6.019567	0.919362	1.345447
H	6.738952	1.461935	-0.165018
H	6.013028	-0.510103	-1.203843
H	4.345991	-0.940148	-1.485807
H	5.061051	-1.173690	0.114589
H	3.672796	1.347881	-2.276396
H	5.367577	1.781001	-2.206179
H	4.178456	2.795038	-1.400963
H	2.595994	2.361962	1.663789
H	1.539448	-1.218226	-2.274498
H	-0.678833	0.613084	2.704908
H	-0.118282	0.523057	-1.556106
H	2.356694	-3.916504	0.765320
H	-3.081043	0.329370	2.382679
H	-2.477993	0.171418	-1.857417
H	-4.708196	-1.203038	1.778228
H	-4.529646	1.205407	-1.767117
H	-7.115268	-1.501127	1.447905
H	-6.929547	0.869251	-2.111206
H	-8.248886	-0.477067	-0.502736

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	1.405376
O1	H37	0.961840
O2	C8	1.404527
O2	C12	1.358667
N3	C8	1.442428
N3	C13	1.338466
N3	N4	1.335467
N4	C16	1.306739
N5	C16	1.349580
N5	C13	1.308071
C6	C7	1.546300
C6	C9	1.534294
C6	C10	1.531803
C6	C11	1.530362
C7	C8	1.544492
C7	H26	1.099708
C8	H27	1.093982
C9	H29	1.093138
C9	H30	1.091734
C9	H28	1.089211
C10	H31	1.091944
C10	H33	1.091878
C10	H32	1.090014
C11	H34	1.093214
C11	H35	1.091897
C11	H36	1.091057
C12	C14	1.391686
C12	C15	1.389487
C13	H38	1.079314
C14	C18	1.382111
C14	H39	1.082850
C15	C19	1.387504
C15	H40	1.081415
C16	H41	1.079089
C17	C20	1.476570
C17	C18	1.396826
C17	C19	1.392731
C18	H42	1.082797
C19	H43	1.082563
C20	C22	1.396768
C20	C21	1.396662
C21	C23	1.387124
C21	H44	1.083237
C22	C24	1.386678
C22	H45	1.083128
C23	C25	1.388249
C23	H46	1.082615
C24	C25	1.388324
C24	H47	1.082600
C25	H48	1.082377

Solvation input


CPCM Dielectric	-0.03106973Eh
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	-1090.78414248	Eh
Nuclear Repulsion	2138.02333889	Eh
Electronic Energy	-3228.80748137	Eh
One Electron Energy	-5728.74949946	Eh
Two Electron Energy	2499.94201809	Eh
Potential Energy	-2176.77291894	Eh
Kinetic Energy	1085.98877646	Eh
Virial Ratio	2.00441567
Dispersion correction	-0.024345053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.12008	-20.31252	-0.19244
y	6.92850	-6.22520	0.70330
z	-5.07752	4.64085	-0.43667
μ [Debye]			2.16029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78414248	Eh
Final Single Point Energy	-1090.80848754
CPCM Dielectric	-0.03106973	Eh
Nuclear Repulsion	2138.02333889	Eh
Dispersion correction	-0.024345053	Eh

Report data

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