bitertanol_RS_CONF92_gas

Title:	bitertanol_RS_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210475
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_CONF92_gas
O	3.363239	1.972752	1.392141
O	1.198741	0.498680	1.265223
N	1.946290	-0.856528	-0.471173
N	2.405729	-1.960169	0.126346
N	1.350773	-2.483575	-1.783321
C	4.534806	1.016126	-0.437971
C	3.459788	0.786620	0.648625
C	2.048464	0.440087	0.141324
C	4.151385	2.160092	-1.380292
C	5.838613	1.382207	0.284426
C	4.803824	-0.249160	-1.258298
C	-0.139238	0.395321	0.991704
C	1.304159	-1.191383	-1.602882
C	-0.845532	1.494242	0.524338
C	-0.784356	-0.815307	1.191000
C	2.033830	-2.907724	-0.697511
C	-2.868455	0.167688	0.446270
C	-2.198619	1.375440	0.254774
C	-2.138966	-0.920139	0.923536
C	-4.309068	0.044777	0.152361
C	-4.810482	-1.084221	-0.494269
C	-5.200623	1.054373	0.512561
C	-6.162955	-1.200616	-0.771942
C	-6.552992	0.939672	0.233637
C	-7.039629	-0.188678	-0.409621
H	3.792365	-0.054105	1.276679
H	1.726414	1.164525	-0.616184
H	3.274367	1.924994	-1.988055
H	3.951560	3.084549	-0.839821
H	4.966983	2.355401	-2.078604
H	5.751654	2.305501	0.853409
H	6.643084	1.509248	-0.442046
H	6.143021	0.589930	0.971932
H	4.976500	-1.118438	-0.623009
H	5.700106	-0.102144	-1.863178
H	3.998905	-0.494573	-1.950545
H	2.739545	1.833592	2.109716
H	0.829164	-0.467055	-2.247082
H	-0.340279	2.441049	0.376684
H	-0.225974	-1.664681	1.562811
H	2.261961	-3.945373	-0.510807
H	-2.737490	2.231360	-0.131261
H	-2.640313	-1.862135	1.105553
H	-4.131407	-1.868227	-0.805702
H	-4.835759	1.927155	1.039729
H	-6.531561	-2.081427	-1.281049
H	-7.230128	1.730660	0.528136
H	-8.095604	-0.279013	-0.626903

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	1.403227
O1	H37	0.960871
O2	C8	1.410181
O2	C12	1.369556
N3	C8	1.437638
N3	C13	1.343587
N3	N4	1.336464
N4	C16	1.309546
N5	C16	1.351093
N5	C13	1.305562
C6	C7	1.545648
C6	C10	1.534857
C6	C11	1.531749
C6	C9	1.530895
C7	C8	1.539245
C7	H26	1.100853
C8	H27	1.096515
C9	H28	1.092615
C9	H30	1.091323
C9	H29	1.089339
C10	H33	1.092260
C10	H32	1.091364
C10	H31	1.088014
C11	H35	1.091245
C11	H34	1.090437
C11	H36	1.089646
C12	C14	1.387411
C12	C15	1.386188
C13	H38	1.079474
C14	C18	1.384783
C14	H39	1.083294
C15	C19	1.384736
C15	H40	1.082345
C16	H41	1.078711
C17	C20	1.475417
C17	C18	1.394280
C17	C19	1.394025
C18	H42	1.082591
C19	H43	1.082513
C20	C21	1.394340
C20	C22	1.394238
C21	C23	1.385580
C21	H44	1.082958
C22	C24	1.385589
C22	H45	1.082950
C23	C25	1.387030
C23	H46	1.082076
C24	C25	1.387000
C24	H47	1.082084
C25	H48	1.081876

Total SCF energy

	Value	Units
Total Energy	-1090.75606033	Eh
Nuclear Repulsion	2155.65295572	Eh
Electronic Energy	-3246.40901605	Eh
One Electron Energy	-5763.53191545	Eh
Two Electron Energy	2517.12289939	Eh
Potential Energy	-2176.78445333	Eh
Kinetic Energy	1086.02839300	Eh
Virial Ratio	2.00435317
Dispersion correction	-0.025166191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.21323	-19.77673	-0.56349
y	8.15600	-7.62893	0.52707
z	-5.60913	5.50374	-0.10538
μ [Debye]			1.97940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75606033	Eh
Final Single Point Energy	-1090.78122652
Nuclear Repulsion	2155.65295572	Eh
Dispersion correction	-0.025166191	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License