bitertanol_RR_CONF85_water

Title:	bitertanol_RR_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210518
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_CONF85_water
O	-4.424380	0.849995	0.499207
O	-1.332529	-0.631220	-0.387329
N	-2.140390	1.519133	-0.740191
N	-2.227636	1.456942	-2.070726
N	-2.166543	3.592087	-1.378960
C	-3.890246	-1.517913	0.883374
C	-3.647517	-0.236998	0.043790
C	-2.221179	0.327364	0.083142
C	-3.329341	-2.757881	0.182584
C	-3.300315	-1.398419	2.286690
C	-5.408115	-1.711610	0.995713
C	0.007101	-0.487890	-0.199144
C	-2.115842	2.791016	-0.344445
C	0.611687	0.569002	0.469594
C	0.793818	-1.507939	-0.726964
C	-2.232581	2.720097	-2.403888
C	2.799371	-0.412288	0.074275
C	1.994334	0.595757	0.596524
C	2.167364	-1.467916	-0.587564
C	4.268283	-0.368520	0.210631
C	4.999341	-1.534089	0.447894
C	4.961416	0.838430	0.102695
C	6.380042	-1.494083	0.573068
C	6.342201	0.878440	0.228086
C	7.057992	-0.287584	0.463489
H	-3.890830	-0.471738	-1.001776
H	-1.985758	0.645255	1.105212
H	-2.242655	-2.788435	0.164136
H	-3.667624	-3.656077	0.702593
H	-3.684953	-2.829332	-0.847705
H	-2.208789	-1.374922	2.280495
H	-3.591847	-2.258583	2.892538
H	-3.654678	-0.504754	2.802696
H	-5.890524	-1.717917	0.014597
H	-5.887728	-0.946468	1.606602
H	-5.625728	-2.672612	1.464208
H	-5.326929	0.731154	0.189662
H	-2.061278	3.086131	0.691715
H	0.046066	1.377895	0.909629
H	0.325162	-2.329519	-1.253609
H	-2.281933	3.029161	-3.435999
H	2.441020	1.422431	1.134238
H	2.755621	-2.265661	-1.022648
H	4.485579	-2.481177	0.555127
H	4.421618	1.754320	-0.102585
H	6.926382	-2.408347	0.763628
H	6.860454	1.823364	0.132592
H	8.135125	-0.256456	0.560165

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	1.411550
O1	H37	0.961528
O2	C8	1.389217
O2	C12	1.360355
N3	C8	1.450764
N3	N4	1.334842
N3	C13	1.332255
N4	C16	1.306362
N5	C16	1.347295
N5	C13	1.309392
C6	C7	1.550665
C6	C11	1.534296
C6	C9	1.530765
C6	C10	1.526956
C7	C8	1.534436
C7	H26	1.098869
C8	H27	1.095949
C9	H30	1.092273
C9	H29	1.091605
C9	H28	1.087272
C10	H31	1.091796
C10	H32	1.091753
C10	H33	1.091088
C11	H34	1.093319
C11	H36	1.091040
C11	H35	1.090255
C12	C15	1.392127
C12	C14	1.389156
C13	H38	1.078748
C14	C18	1.388719
C14	H39	1.080678
C15	C19	1.381182
C15	H40	1.082584
C16	H41	1.078522
C17	C20	1.475876
C17	C19	1.397073
C17	C18	1.391755
C18	H42	1.082615
C19	H43	1.082470
C20	C21	1.396170
C20	C22	1.395999
C21	C23	1.386941
C21	H44	1.082786
C22	C24	1.387044
C22	H45	1.082763
C23	C25	1.388259
C23	H46	1.081979
C24	C25	1.388302
C24	H47	1.081937
C25	H48	1.081911

Solvation input


CPCM Dielectric	-0.03729602Eh
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	-1090.77474027	Eh
Nuclear Repulsion	2137.38920720	Eh
Electronic Energy	-3228.16394747	Eh
One Electron Energy	-5727.89895462	Eh
Two Electron Energy	2499.73500715	Eh
Potential Energy	-2176.81737467	Eh
Kinetic Energy	1086.04263440	Eh
Virial Ratio	2.00435720
Dispersion correction	-0.024017520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.48307	13.96140	-0.52168
y	-14.29029	13.15381	-1.13648
z	10.02623	-8.79479	1.23144
μ [Debye]			4.46097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.77474027	Eh
Final Single Point Energy	-1090.79875779
CPCM Dielectric	-0.03729602	Eh
Nuclear Repulsion	2137.3892072	Eh
Dispersion correction	-0.024017520	Eh

Report data

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