bitertanol_RR_CONF16_octanol

Title:	bitertanol_RR_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210631
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_CONF16_octanol
O	-3.907793	-0.836751	-1.422553
O	-1.085382	-0.994526	-0.606772
N	-2.147516	1.063937	-0.410971
N	-2.159364	2.105309	0.428213
N	-2.119720	2.811534	-1.693248
C	-4.441075	-0.979767	0.985268
C	-3.391795	-1.097097	-0.143038
C	-2.085958	-0.299835	0.083729
C	-4.933481	0.452278	1.206071
C	-5.635226	-1.864397	0.609612
C	-3.842585	-1.515323	2.288497
C	0.227103	-0.725999	-0.369009
C	-2.114412	1.501791	-1.677295
C	0.697469	0.250026	0.500999
C	1.132834	-1.520394	-1.067091
C	-2.151339	3.129641	-0.382961
C	2.988824	-0.364267	-0.026385
C	2.066451	0.418966	0.660551
C	2.491124	-1.340944	-0.892572
C	4.441203	-0.167440	0.147062
C	4.980792	1.115997	0.252297
C	5.309871	-1.259007	0.205103
C	6.346053	1.302212	0.409524
C	6.675290	-1.072830	0.361939
C	7.199685	0.208630	0.464336
H	-3.078705	-2.146917	-0.156742
H	-1.857092	-0.225221	1.149242
H	-5.739589	0.454996	1.942594
H	-4.153501	1.113830	1.582451
H	-5.346520	0.908027	0.301004
H	-6.346708	-1.900219	1.434746
H	-5.328623	-2.890349	0.398761
H	-6.173878	-1.495028	-0.263122
H	-3.452631	-2.529496	2.167252
H	-4.608072	-1.552807	3.066101
H	-3.033855	-0.893839	2.676855
H	-4.481276	-0.063489	-1.394104
H	-2.072414	0.852842	-2.537059
H	0.035736	0.890825	1.067337
H	0.766499	-2.276472	-1.750347
H	-2.164503	4.144659	-0.017665
H	2.409507	1.174274	1.356442
H	3.173957	-1.960966	-1.459978
H	4.331500	1.980763	0.188779
H	4.915336	-2.266298	0.147277
H	6.744162	2.306445	0.479857
H	7.330410	-1.933253	0.411280
H	8.265343	0.353903	0.585343

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	1.403992
O1	H37	0.963134
O2	C8	1.400193
O2	C12	1.360608
N3	C8	1.452030
N3	C13	1.340294
N3	N4	1.337470
N4	C16	1.306646
N5	C16	1.348719
N5	C13	1.309851
C6	C7	1.545260
C6	C10	1.532868
C6	C11	1.530822
C6	C9	1.530350
C7	C8	1.546693
C7	H26	1.095598
C8	H27	1.092367
C9	H30	1.094283
C9	H28	1.091917
C9	H29	1.089808
C10	H32	1.091348
C10	H31	1.090108
C10	H33	1.090066
C11	H34	1.093303
C11	H35	1.091807
C11	H36	1.091379
C12	C15	1.392383
C12	C14	1.389526
C13	H38	1.078004
C14	C18	1.388564
C14	H39	1.081320
C15	C19	1.381163
C15	H40	1.082910
C16	H41	1.078831
C17	C20	1.475883
C17	C19	1.397098
C17	C18	1.391441
C18	H42	1.082794
C19	H43	1.082884
C20	C22	1.396235
C20	C21	1.396224
C21	C23	1.386843
C21	H44	1.083252
C22	C24	1.386949
C22	H45	1.083345
C23	C25	1.388385
C23	H46	1.082553
C24	C25	1.388386
C24	H47	1.082564
C25	H48	1.082300

Solvation input


CPCM Dielectric	-0.02856330Eh
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	-1090.78396178	Eh
Nuclear Repulsion	2134.35817540	Eh
Electronic Energy	-3225.14213719	Eh
One Electron Energy	-5721.35427115	Eh
Two Electron Energy	2496.21213396	Eh
Potential Energy	-2176.77999629	Eh
Kinetic Energy	1085.99603451	Eh
Virial Ratio	2.00440879
Dispersion correction	-0.024302884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.86001	18.35848	-0.50153
y	-7.48707	6.71329	-0.77378
z	10.70015	-9.63447	1.06568
μ [Debye]			3.58198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.78396178	Eh
Final Single Point Energy	-1090.80826467
CPCM Dielectric	-0.0285633	Eh
Nuclear Repulsion	2134.3581754	Eh
Dispersion correction	-0.024302884	Eh

Report data

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