bitertanol_RR_CONF9_octanol

Title:	bitertanol_RR_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210577
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF9_octanol
O	-4.572435	0.547925	-0.229997
O	-1.258444	-0.552211	-0.719012
N	-2.145107	1.567178	-0.384229
N	-2.252481	2.540485	0.521245
N	-2.205137	3.391501	-1.546964
C	-3.921766	-1.641871	0.664003
C	-3.581778	-0.444357	-0.256093
C	-2.187603	0.175973	0.019976
C	-2.797640	-2.680082	0.666755
C	-4.175225	-1.182908	2.103062
C	-5.190999	-2.304321	0.121937
C	0.069413	-0.460168	-0.435784
C	-2.129984	2.084312	-1.615146
C	0.626930	0.417429	0.485677
C	0.892425	-1.324217	-1.152138
C	-2.279845	3.617350	-0.220691
C	2.845680	-0.426286	-0.037029
C	2.002572	0.422341	0.674595
C	2.259104	-1.302771	-0.953621
C	4.308389	-0.391120	0.158013
C	5.175946	-0.546218	-0.925011
C	4.860148	-0.193800	1.425377
C	6.550621	-0.504106	-0.747003
C	6.234812	-0.148912	1.603103
C	7.086553	-0.303696	0.517799
H	-3.558673	-0.805043	-1.290596
H	-1.956235	0.174707	1.090521
H	-1.889858	-2.326653	1.158747
H	-3.123790	-3.566331	1.214809
H	-2.531187	-3.003016	-0.341019
H	-4.362246	-2.048180	2.741244
H	-5.053647	-0.540192	2.197098
H	-3.324739	-0.652738	2.537871
H	-6.035921	-1.615264	0.093489
H	-5.479308	-3.150007	0.749798
H	-5.039039	-2.686404	-0.890481
H	-4.719582	0.846280	0.674593
H	-2.054520	1.491443	-2.512992
H	0.030329	1.119983	1.051571
H	0.454949	-2.016729	-1.860234
H	-2.352500	4.603983	0.209750
H	2.417784	1.133543	1.377398
H	2.875179	-1.997529	-1.510661
H	4.775663	-0.678506	-1.922705
H	4.211921	-0.093618	2.287305
H	7.204380	-0.618456	-1.602182
H	6.641054	0.000405	2.595304
H	8.159356	-0.268364	0.656572

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	1.402393
O1	H37	0.963821
O2	C8	1.392728
O2	C12	1.360843
N3	C8	1.449358
N3	C13	1.335220
N3	N4	1.333694
N4	C16	1.307997
N5	C16	1.347438
N5	C13	1.311122
C6	C7	1.547969
C6	C10	1.531594
C6	C11	1.530891
C6	C9	1.530212
C7	C8	1.550725
C7	H26	1.095821
C8	H27	1.095262
C9	H29	1.091867
C9	H28	1.091346
C9	H30	1.091280
C10	H32	1.092498
C10	H33	1.092458
C10	H31	1.091306
C11	H36	1.092735
C11	H35	1.092024
C11	H34	1.090643
C12	C15	1.391795
C12	C14	1.389278
C13	H38	1.078571
C14	C18	1.388562
C14	H39	1.081550
C15	C19	1.381188
C15	H40	1.082755
C16	H41	1.078890
C17	C20	1.476074
C17	C19	1.397297
C17	C18	1.391908
C18	H42	1.082655
C19	H43	1.082835
C20	C21	1.396299
C20	C22	1.396275
C21	C23	1.386792
C21	H44	1.083107
C22	C24	1.386832
C22	H45	1.083123
C23	C25	1.388204
C23	H46	1.082501
C24	C25	1.388274
C24	H47	1.082493
C25	H48	1.082318

Solvation input


CPCM Dielectric	-0.02912813Eh
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	-1090.78491145	Eh
Nuclear Repulsion	2134.78852949	Eh
Electronic Energy	-3225.57344094	Eh
One Electron Energy	-5722.06648591	Eh
Two Electron Energy	2496.49304497	Eh
Potential Energy	-2176.79008808	Eh
Kinetic Energy	1086.00517663	Eh
Virial Ratio	2.00440121
Dispersion correction	-0.024298840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.88244	14.05454	0.17210
y	-15.77793	14.17235	-1.60558
z	8.20680	-7.27411	0.93269
μ [Debye]			4.73990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78491145	Eh
CPCM Dielectric	-0.02912813	Eh
Nuclear Repulsion	2134.78852949	Eh
Dispersion correction	-0.024298840	Eh

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