bitertanol_RR_CONF6_gas

Title:	bitertanol_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210644
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_CONF6_gas
O	-4.582579	0.369746	-0.437912
O	-1.247869	-0.720559	-0.675889
N	-2.176455	1.406527	-0.749414
N	-2.464749	2.510380	-0.053845
N	-2.237926	2.988888	-2.230264
C	-3.892519	-1.480055	1.012260
C	-3.572117	-0.565396	-0.195319
C	-2.184223	0.120158	-0.086723
C	-5.144710	-2.290215	0.667218
C	-2.744395	-2.453384	1.290621
C	-4.169339	-0.654535	2.272703
C	0.076760	-0.550597	-0.402510
C	-2.059148	1.704297	-2.049298
C	0.919165	-1.552311	-0.872210
C	0.610662	0.530247	0.287488
C	-2.488299	3.435139	-0.984654
C	2.841827	-0.396878	0.036656
C	2.280380	-1.470998	-0.655007
C	1.980512	0.590949	0.500578
C	4.296728	-0.307723	0.261465
C	5.033715	-1.431393	0.633441
C	4.969235	0.904107	0.107122
C	6.400477	-1.346418	0.845356
C	6.335385	0.990856	0.321557
C	7.057040	-0.134392	0.691399
H	-3.536114	-1.191881	-1.093736
H	-1.937046	0.333801	0.959752
H	-5.429115	-2.931351	1.503566
H	-5.991869	-1.645772	0.435405
H	-4.971456	-2.936471	-0.195900
H	-2.473429	-3.027455	0.403551
H	-3.048722	-3.165004	2.060130
H	-1.842337	-1.960776	1.657578
H	-3.337156	-0.002627	2.548868
H	-4.341192	-1.317446	3.121736
H	-5.064288	-0.037388	2.175985
H	-4.597001	1.028166	0.263946
H	-1.830922	0.976267	-2.811110
H	0.499154	-2.388435	-1.415976
H	-0.004539	1.338635	0.658367
H	-2.686444	4.469862	-0.753349
H	2.921443	-2.247698	-1.052340
H	2.378639	1.429318	1.057952
H	4.528036	-2.377260	0.783416
H	4.421782	1.782963	-0.209986
H	6.952856	-2.228762	1.140876
H	6.839180	1.939396	0.189348
H	8.123976	-0.067312	0.857705

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	1.397990
O1	H37	0.962460
O2	C8	1.389489
O2	C12	1.363182
N3	C8	1.447054
N3	C13	1.338703
N3	N4	1.336197
N4	C16	1.312303
N5	C16	1.346615
N5	C13	1.309536
C6	C7	1.548388
C6	C11	1.531936
C6	C9	1.530815
C6	C10	1.530700
C7	C8	1.551782
C7	H26	1.095871
C8	H27	1.096289
C9	H30	1.092079
C9	H28	1.091522
C9	H29	1.089368
C10	H32	1.091404
C10	H33	1.091343
C10	H31	1.090813
C11	H34	1.092602
C11	H36	1.091402
C11	H35	1.090799
C12	C14	1.390574
C12	C15	1.389018
C13	H38	1.078180
C14	C18	1.380831
C14	H39	1.082217
C15	C19	1.387653
C15	H40	1.081441
C16	H41	1.078617
C17	C20	1.474864
C17	C18	1.395476
C17	C19	1.390284
C18	H42	1.082635
C19	H43	1.082605
C20	C22	1.394496
C20	C21	1.394328
C21	C23	1.385701
C21	H44	1.082990
C22	C24	1.385595
C22	H45	1.082890
C23	C25	1.387006
C23	H46	1.082121
C24	C25	1.386994
C24	H47	1.082135
C25	H48	1.081901

Total SCF energy

	Value	Units
Total Energy	-1090.75605945	Eh
Nuclear Repulsion	2136.77573330	Eh
Electronic Energy	-3227.53179275	Eh
One Electron Energy	-5725.46507439	Eh
Two Electron Energy	2497.93328164	Eh
Potential Energy	-2176.77866744	Eh
Kinetic Energy	1086.02260799	Eh
Virial Ratio	2.00435852
Dispersion correction	-0.024395514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31068	13.68779	0.37712
y	-13.34066	12.40678	-0.93388
z	11.73017	-10.87377	0.85641
μ [Debye]			3.36036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75605945	Eh
Final Single Point Energy	-1090.78045496
Nuclear Repulsion	2136.7757333	Eh
Dispersion correction	-0.024395514	Eh

Report data

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