bitertanol_RS_CONF68_gas

Title:	bitertanol_RS_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210490
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_CONF68_gas
O	3.978553	0.382146	1.342718
O	1.339162	0.472907	0.559543
N	2.209616	-1.620001	0.010834
N	2.724350	-2.123169	1.139417
N	1.874191	-3.765007	-0.118871
C	3.919650	1.768218	-0.602069
C	3.658706	0.363691	-0.010885
C	2.243265	-0.192365	-0.257856
C	3.562845	1.789353	-2.090161
C	3.154670	2.878343	0.121957
C	5.423783	2.036448	-0.463754
C	0.001288	0.366039	0.354389
C	1.703305	-2.620457	-0.725490
C	-0.801671	0.758114	1.420861
C	-0.596239	-0.054725	-0.826791
C	2.501739	-3.407967	1.019491
C	-2.797302	0.314968	0.123691
C	-2.176503	0.735742	1.300922
C	-1.979902	-0.077470	-0.929529
C	-4.266534	0.294388	0.000115
C	-4.919660	-0.780056	-0.602520
C	-5.036467	1.352588	0.481741
C	-6.300124	-0.795227	-0.722165
C	-6.416978	1.337566	0.364361
C	-7.054635	0.263546	-0.238809
H	4.315887	-0.323536	-0.575190
H	2.004967	-0.091025	-1.321261
H	2.485749	1.744538	-2.265212
H	3.910546	2.717366	-2.545609
H	4.032737	0.967561	-2.637020
H	3.326111	2.847244	1.196503
H	2.080316	2.828880	-0.048432
H	3.494863	3.850163	-0.241409
H	5.734974	2.055245	0.579160
H	5.676426	3.001544	-0.906172
H	6.015972	1.275054	-0.976998
H	3.796145	-0.493112	1.711964
H	1.230183	-2.470120	-1.683379
H	-0.332944	1.075208	2.343015
H	-0.016247	-0.341455	-1.693293
H	2.805695	-4.112648	1.777190
H	-2.782148	1.026271	2.150077
H	-2.426501	-0.383088	-1.867309
H	-4.342722	-1.625121	-0.957374
H	-4.547064	2.208417	0.930062
H	-6.788801	-1.642322	-1.185478
H	-6.995696	2.172412	0.737398
H	-8.132524	0.251544	-0.331080

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	1.391001
O1	H37	0.967312
O2	C8	1.388571
O2	C12	1.357724
N3	C8	1.453090
N3	C13	1.341431
N3	N4	1.338592
N4	C16	1.309444
N5	C16	1.348022
N5	C13	1.306592
C6	C7	1.546055
C6	C11	1.534110
C6	C9	1.530416
C6	C10	1.530289
C7	C8	1.540671
C7	H26	1.105716
C8	H27	1.094480
C9	H30	1.093250
C9	H28	1.092148
C9	H29	1.090659
C10	H33	1.091879
C10	H32	1.088906
C10	H31	1.088581
C11	H36	1.092624
C11	H35	1.091317
C11	H34	1.088514
C12	C14	1.391341
C12	C15	1.388981
C13	H38	1.078887
C14	C18	1.380235
C14	H39	1.081953
C15	C19	1.387658
C15	H40	1.081402
C16	H41	1.078458
C17	C20	1.474563
C17	C18	1.395821
C17	C19	1.389756
C18	H42	1.082717
C19	H43	1.082721
C20	C22	1.394470
C20	C21	1.394336
C21	C23	1.385722
C21	H44	1.083011
C22	C24	1.385574
C22	H45	1.083028
C23	C25	1.387054
C23	H46	1.082143
C24	C25	1.387061
C24	H47	1.082146
C25	H48	1.081898

Total SCF energy

	Value	Units
Total Energy	-1090.75670869	Eh
Nuclear Repulsion	2139.37795802	Eh
Electronic Energy	-3230.13466671	Eh
One Electron Energy	-5730.78244467	Eh
Two Electron Energy	2500.64777796	Eh
Potential Energy	-2176.78569314	Eh
Kinetic Energy	1086.02898446	Eh
Virial Ratio	2.00435322
Dispersion correction	-0.023899672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71131	-14.11847	-0.40717
y	15.40946	-15.10488	0.30457
z	-7.90800	7.05393	-0.85407
μ [Debye]			2.52649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75670869	Eh
Final Single Point Energy	-1090.78060836
Nuclear Repulsion	2139.37795802	Eh
Dispersion correction	-0.023899672	Eh

Report data

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