bitertanol_RS_CONF64_water

Title:	bitertanol_RS_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210388
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_CONF64_water
O	3.196776	2.230572	1.007173
O	1.103929	0.670167	0.937804
N	2.092248	-1.029093	-0.287329
N	2.359870	-1.918859	0.673259
N	1.950233	-2.958022	-1.273576
C	4.625619	0.932373	-0.386370
C	3.412657	0.909346	0.570421
C	2.086318	0.389208	-0.025755
C	4.395412	1.869624	-1.573492
C	5.831221	1.432406	0.419007
C	4.973095	-0.463723	-0.912480
C	-0.217921	0.518165	0.647532
C	1.846065	-1.664744	-1.436614
C	-0.743460	0.423568	-0.634679
C	-1.072231	0.482071	1.745336
C	2.265146	-3.054077	0.034574
C	-2.987006	0.247113	0.280563
C	-2.114667	0.288509	-0.803723
C	-2.435005	0.353589	1.559528
C	-4.442363	0.091890	0.089935
C	-5.093621	0.684417	-0.993968
C	-5.203265	-0.655384	0.991687
C	-6.460962	0.533026	-1.170796
C	-6.570825	-0.804322	0.816586
C	-7.206235	-0.211309	-0.266133
H	3.667088	0.256892	1.417765
H	1.875875	0.889460	-0.975603
H	3.554145	1.559917	-2.197397
H	4.218826	2.898922	-1.261603
H	5.276527	1.873038	-2.217618
H	6.025287	0.792227	1.282845
H	5.699749	2.451693	0.779521
H	6.726784	1.418756	-0.204484
H	4.286225	-0.814606	-1.682223
H	5.008911	-1.210723	-0.117510
H	5.961105	-0.438674	-1.375545
H	2.572827	2.215937	1.739890
H	1.614726	-1.153044	-2.358000
H	-0.123243	0.460958	-1.519146
H	-0.664337	0.565687	2.744510
H	2.424869	-3.997045	0.532871
H	-2.497438	0.195275	-1.811885
H	-3.078022	0.350613	2.430233
H	-4.533071	1.286615	-1.698163
H	-4.721681	-1.143640	1.829744
H	-6.946723	1.005519	-2.014496
H	-7.139279	-1.393078	1.524601
H	-8.273052	-0.328079	-0.403544

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	1.408189
O1	H37	0.962497
O2	C8	1.404447
O2	C12	1.361855
N3	C8	1.442232
N3	N4	1.336426
N3	C13	1.336231
N4	C16	1.305990
N5	C16	1.348945
N5	C13	1.307670
C6	C7	1.545075
C6	C10	1.533669
C6	C11	1.531867
C6	C9	1.529932
C7	C8	1.544391
C7	H26	1.099283
C8	H27	1.093960
C9	H28	1.092202
C9	H30	1.091455
C9	H29	1.089914
C10	H31	1.092569
C10	H33	1.091311
C10	H32	1.089129
C11	H35	1.091453
C11	H36	1.091430
C11	H34	1.089685
C12	C15	1.391518
C12	C14	1.388958
C13	H38	1.079030
C14	C18	1.388173
C14	H39	1.080902
C15	C19	1.381371
C15	H40	1.082459
C16	H41	1.078425
C17	C20	1.475973
C17	C19	1.397066
C17	C18	1.392252
C18	H42	1.082403
C19	H43	1.082408
C20	C22	1.396620
C20	C21	1.396449
C21	C23	1.387014
C21	H44	1.082936
C22	C24	1.386746
C22	H45	1.082893
C23	C25	1.388482
C23	H46	1.082147
C24	C25	1.388413
C24	H47	1.082155
C25	H48	1.081950

Solvation input


CPCM Dielectric	-0.03623789Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1090.77464135	Eh
Nuclear Repulsion	2136.47969465	Eh
Electronic Energy	-3227.25433600	Eh
One Electron Energy	-5725.65265136	Eh
Two Electron Energy	2498.39831536	Eh
Potential Energy	-2176.79243221	Eh
Kinetic Energy	1086.01779086	Eh
Virial Ratio	2.00438009
Dispersion correction	-0.024293986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.86380	-20.10343	-0.23962
y	7.32977	-6.60165	0.72812
z	-5.21913	4.71919	-0.49994
μ [Debye]			2.32615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77464135	Eh
Final Single Point Energy	-1090.79893533
CPCM Dielectric	-0.03623789	Eh
Nuclear Repulsion	2136.47969465	Eh
Dispersion correction	-0.024293986	Eh

Report data

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